GENERAL INFO

Title: 000256264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 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: -959.911566769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1800 1.1484 0.1961 2.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6289 -126.3193 -141.3342 -10.6969 5.3792 -6.9948

JOB |

Energies

Energy Value Units
SCF Done: -959.911543848 Eh
Zero-point correction 0.395171 Eh
Thermal correction to Energy 0.416118 Eh
Thermal correction to Enthalpy 0.417063 Eh
Thermal correction to Gibbs Free Energy 0.342299 Eh
Sum of electronic and zero-point Energies -959.516373 Eh
Sum of electronic and thermal Energies -959.495425 Eh
Sum of electronic and thermal Enthalpies -959.494481 Eh
Sum of electronic and thermal Free Energies -959.569245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1751 -1.1313 0.3165 2.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0603 -126.2520 -141.9313 -10.7371 -3.6026 6.3020

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