GENERAL INFO

Title: 000023307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1205.38463407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5924 2.1476 0.2816 2.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9508 -115.0302 -152.9075 2.4237 0.7292 -2.2032

JOB |

Energies

Energy Value Units
SCF Done: -1205.38464352 Eh
Zero-point correction 0.390176 Eh
Thermal correction to Energy 0.415794 Eh
Thermal correction to Enthalpy 0.416738 Eh
Thermal correction to Gibbs Free Energy 0.335113 Eh
Sum of electronic and zero-point Energies -1204.994467 Eh
Sum of electronic and thermal Energies -1204.968850 Eh
Sum of electronic and thermal Enthalpies -1204.967906 Eh
Sum of electronic and thermal Free Energies -1205.049530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5191 2.2244 -0.0953 2.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9776 -115.5443 -152.3590 -1.9383 0.6292 5.0405

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