GENERAL INFO

Title: 000209422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO
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: -675.104771980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5619 0.9188 -0.6036 1.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7596 -100.0621 -97.5321 -7.6631 -3.9047 -0.7072

JOB |

Energies

Energy Value Units
SCF Done: -675.104773758 Eh
Zero-point correction 0.318247 Eh
Thermal correction to Energy 0.335219 Eh
Thermal correction to Enthalpy 0.336163 Eh
Thermal correction to Gibbs Free Energy 0.272875 Eh
Sum of electronic and zero-point Energies -674.786527 Eh
Sum of electronic and thermal Energies -674.769555 Eh
Sum of electronic and thermal Enthalpies -674.768611 Eh
Sum of electronic and thermal Free Energies -674.831899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5512 0.9327 0.5921 1.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4006 -100.3497 -97.5644 7.3033 -3.9605 0.8127

JOB |

Energies

Energy Value Units
SCF Done: -675.104773758 Eh
Zero-point correction 0.318247 Eh
Thermal correction to Energy 0.335219 Eh
Thermal correction to Enthalpy 0.336163 Eh
Thermal correction to Gibbs Free Energy 0.272875 Eh
Sum of electronic and zero-point Energies -674.786527 Eh
Sum of electronic and thermal Energies -674.769555 Eh
Sum of electronic and thermal Enthalpies -674.768611 Eh
Sum of electronic and thermal Free Energies -674.831899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5512 0.9327 0.5921 1.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4006 -100.3497 -97.5644 7.3033 -3.9605 0.8127

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