GENERAL INFO

Title: 000207946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -830.722038272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0590 -0.7307 0.7258 1.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4959 -121.8210 -119.2527 -0.9306 1.0306 3.2299

JOB |

Energies

Energy Value Units
SCF Done: -830.722149112 Eh
Zero-point correction 0.395918 Eh
Thermal correction to Energy 0.415557 Eh
Thermal correction to Enthalpy 0.416501 Eh
Thermal correction to Gibbs Free Energy 0.348784 Eh
Sum of electronic and zero-point Energies -830.326231 Eh
Sum of electronic and thermal Energies -830.306592 Eh
Sum of electronic and thermal Enthalpies -830.305648 Eh
Sum of electronic and thermal Free Energies -830.373365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0196 0.7666 -0.7456 1.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3541 -121.8496 -119.4743 1.5059 -0.7457 3.4302

JOB |

Energies

Energy Value Units
SCF Done: -830.722149112 Eh
Zero-point correction 0.395918 Eh
Thermal correction to Energy 0.415557 Eh
Thermal correction to Enthalpy 0.416501 Eh
Thermal correction to Gibbs Free Energy 0.348784 Eh
Sum of electronic and zero-point Energies -830.326231 Eh
Sum of electronic and thermal Energies -830.306592 Eh
Sum of electronic and thermal Enthalpies -830.305648 Eh
Sum of electronic and thermal Free Energies -830.373365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0196 0.7666 -0.7456 1.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3541 -121.8496 -119.4743 1.5059 -0.7457 3.4302

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