GENERAL INFO

Title: 000286037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O4
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: -989.091800324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3695 -2.2861 -2.4106 3.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7553 -130.9816 -118.6787 16.7213 13.5259 -2.8184

JOB |

Energies

Energy Value Units
SCF Done: -989.091817266 Eh
Zero-point correction 0.263931 Eh
Thermal correction to Energy 0.282949 Eh
Thermal correction to Enthalpy 0.283893 Eh
Thermal correction to Gibbs Free Energy 0.213732 Eh
Sum of electronic and zero-point Energies -988.827887 Eh
Sum of electronic and thermal Energies -988.808869 Eh
Sum of electronic and thermal Enthalpies -988.807924 Eh
Sum of electronic and thermal Free Energies -988.878085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5364 -2.5737 1.9825 3.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4697 -134.1035 -117.9873 -17.1009 10.4680 1.3062

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