GENERAL INFO

Title: 000156614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 3
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: -874.683094667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0834 8.2661 -0.4839 9.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3517 -107.5887 -107.4147 -12.0789 -0.3632 0.4572

JOB |

Energies

Energy Value Units
SCF Done: -874.683091975 Eh
Zero-point correction 0.230236 Eh
Thermal correction to Energy 0.248290 Eh
Thermal correction to Enthalpy 0.249235 Eh
Thermal correction to Gibbs Free Energy 0.182392 Eh
Sum of electronic and zero-point Energies -874.452856 Eh
Sum of electronic and thermal Energies -874.434802 Eh
Sum of electronic and thermal Enthalpies -874.433857 Eh
Sum of electronic and thermal Free Energies -874.500700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0670 8.2834 -0.3399 9.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7081 -108.5994 -107.4231 -11.8863 -0.3424 0.3201

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