GENERAL INFO

Title: 000165194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 2 O 7
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: -1485.69950863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4005 -7.5818 2.4042 11.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8250 -182.7204 -196.1758 -31.0178 19.2294 7.7743

JOB |

Energies

Energy Value Units
SCF Done: -1485.69939110 Eh
Zero-point correction 0.402543 Eh
Thermal correction to Energy 0.431288 Eh
Thermal correction to Enthalpy 0.432232 Eh
Thermal correction to Gibbs Free Energy 0.344569 Eh
Sum of electronic and zero-point Energies -1485.296848 Eh
Sum of electronic and thermal Energies -1485.268103 Eh
Sum of electronic and thermal Enthalpies -1485.267159 Eh
Sum of electronic and thermal Free Energies -1485.354822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4012 -6.4914 -4.5929 11.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1746 -180.6992 -198.5026 22.5618 29.1314 -2.2001

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