GENERAL INFO

Title: 000087107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 1 O 5
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: -1277.80462986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4810 -2.1247 0.8915 6.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1529 -150.1530 -163.0471 -20.7921 0.1414 -2.8894

JOB |

Energies

Energy Value Units
SCF Done: -1277.80459908 Eh
Zero-point correction 0.339810 Eh
Thermal correction to Energy 0.363168 Eh
Thermal correction to Enthalpy 0.364112 Eh
Thermal correction to Gibbs Free Energy 0.284463 Eh
Sum of electronic and zero-point Energies -1277.464789 Eh
Sum of electronic and thermal Energies -1277.441431 Eh
Sum of electronic and thermal Enthalpies -1277.440487 Eh
Sum of electronic and thermal Free Energies -1277.520136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4646 1.6622 -1.6618 6.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4259 -153.5845 -159.9812 19.3283 -6.6346 -6.4293

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