GENERAL INFO

Title: 000085516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 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: -1521.53446734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8170 0.8510 -0.0761 1.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0298 -159.3056 -186.6221 -20.1706 10.0374 -11.6500

JOB |

Energies

Energy Value Units
SCF Done: -1521.53445960 Eh
Zero-point correction 0.368394 Eh
Thermal correction to Energy 0.394639 Eh
Thermal correction to Enthalpy 0.395583 Eh
Thermal correction to Gibbs Free Energy 0.310887 Eh
Sum of electronic and zero-point Energies -1521.166065 Eh
Sum of electronic and thermal Energies -1521.139821 Eh
Sum of electronic and thermal Enthalpies -1521.138877 Eh
Sum of electronic and thermal Free Energies -1521.223573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8285 -0.8383 -0.0910 1.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8457 -155.4007 -190.0502 21.9431 -5.7916 -5.6038

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