GENERAL INFO

Title: 000100914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1374.50207735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 0.7123 -0.0090 0.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4263 -169.7600 -192.0177 -0.0799 13.7465 -0.0478

JOB |

Energies

Energy Value Units
SCF Done: -1374.50198869 Eh
Zero-point correction 0.409637 Eh
Thermal correction to Energy 0.437858 Eh
Thermal correction to Enthalpy 0.438802 Eh
Thermal correction to Gibbs Free Energy 0.345864 Eh
Sum of electronic and zero-point Energies -1374.092352 Eh
Sum of electronic and thermal Energies -1374.064131 Eh
Sum of electronic and thermal Enthalpies -1374.063187 Eh
Sum of electronic and thermal Free Energies -1374.156125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 -0.0437 0.7116 0.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1705 -194.2099 -170.1323 -8.3518 -0.2557 -1.2426

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