GENERAL INFO

Title: 000128158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 2
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: -981.008130891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4706 0.1369 -1.4810 1.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6571 -137.2480 -135.6877 1.6193 -1.2638 -1.0623

JOB |

Energies

Energy Value Units
SCF Done: -981.008184450 Eh
Zero-point correction 0.402439 Eh
Thermal correction to Energy 0.425752 Eh
Thermal correction to Enthalpy 0.426696 Eh
Thermal correction to Gibbs Free Energy 0.346186 Eh
Sum of electronic and zero-point Energies -980.605745 Eh
Sum of electronic and thermal Energies -980.582432 Eh
Sum of electronic and thermal Enthalpies -980.581488 Eh
Sum of electronic and thermal Free Energies -980.661998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2949 1.2409 -0.8984 1.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6559 -135.6520 -137.6993 0.1123 1.0146 -0.5484

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