GENERAL INFO

Title: 000197379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 O 3
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: -1131.03369593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6444 1.5864 0.4870 8.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2860 -138.6860 -154.3054 -10.1929 -2.3027 1.2561

JOB |

Energies

Energy Value Units
SCF Done: -1131.03371731 Eh
Zero-point correction 0.398235 Eh
Thermal correction to Energy 0.421483 Eh
Thermal correction to Enthalpy 0.422427 Eh
Thermal correction to Gibbs Free Energy 0.345797 Eh
Sum of electronic and zero-point Energies -1130.635482 Eh
Sum of electronic and thermal Energies -1130.612234 Eh
Sum of electronic and thermal Enthalpies -1130.611290 Eh
Sum of electronic and thermal Free Energies -1130.687920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6608 -1.4878 0.5072 8.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1192 -138.9238 -154.3266 -10.8575 1.9414 -1.1979

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