GENERAL INFO

Title: 000032952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 1
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: -958.682230786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3493 0.0939 0.4207 0.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5807 -125.5181 -131.1429 -0.8542 3.9038 -6.4268

JOB |

Energies

Energy Value Units
SCF Done: -958.682189477 Eh
Zero-point correction 0.369560 Eh
Thermal correction to Energy 0.389981 Eh
Thermal correction to Enthalpy 0.390925 Eh
Thermal correction to Gibbs Free Energy 0.320185 Eh
Sum of electronic and zero-point Energies -958.312629 Eh
Sum of electronic and thermal Energies -958.292209 Eh
Sum of electronic and thermal Enthalpies -958.291265 Eh
Sum of electronic and thermal Free Energies -958.362005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3474 0.0152 0.4315 0.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5062 -123.5077 -133.4104 -1.3203 -4.0816 4.5991

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