GENERAL INFO

Title: 000055670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36998
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: -958.771636341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4808 0.3051 -4.3357 4.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7197 -131.1605 -127.6557 0.8602 9.4179 -4.0478

JOB |

Energies

Energy Value Units
SCF Done: -958.771629032 Eh
Zero-point correction 0.370377 Eh
Thermal correction to Energy 0.392069 Eh
Thermal correction to Enthalpy 0.393013 Eh
Thermal correction to Gibbs Free Energy 0.318864 Eh
Sum of electronic and zero-point Energies -958.401252 Eh
Sum of electronic and thermal Energies -958.379560 Eh
Sum of electronic and thermal Enthalpies -958.378616 Eh
Sum of electronic and thermal Free Energies -958.452766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6064 0.4807 4.3037 4.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2599 -130.6114 -127.5422 -0.5395 9.4114 0.7461

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