GENERAL INFO

Title: 000039619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -970.977008164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7460 -1.7682 1.1165 2.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9602 -114.9464 -116.2818 -14.8129 -8.1494 3.5952

JOB |

Energies

Energy Value Units
SCF Done: -970.976940470 Eh
Zero-point correction 0.246627 Eh
Thermal correction to Energy 0.264891 Eh
Thermal correction to Enthalpy 0.265836 Eh
Thermal correction to Gibbs Free Energy 0.198476 Eh
Sum of electronic and zero-point Energies -970.730314 Eh
Sum of electronic and thermal Energies -970.712049 Eh
Sum of electronic and thermal Enthalpies -970.711105 Eh
Sum of electronic and thermal Free Energies -970.778465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4572 -1.8941 1.0639 2.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7094 -119.1351 -115.4658 -11.9278 -9.5888 2.6851

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