GENERAL INFO

Title: 000271847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3
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: -743.352091302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7763 2.0991 -2.8201 3.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0225 -102.0191 -94.2605 5.6053 -6.5091 -3.8495

JOB |

Energies

Energy Value Units
SCF Done: -743.352095826 Eh
Zero-point correction 0.203073 Eh
Thermal correction to Energy 0.217587 Eh
Thermal correction to Enthalpy 0.218531 Eh
Thermal correction to Gibbs Free Energy 0.160951 Eh
Sum of electronic and zero-point Energies -743.149022 Eh
Sum of electronic and thermal Energies -743.134509 Eh
Sum of electronic and thermal Enthalpies -743.133565 Eh
Sum of electronic and thermal Free Energies -743.191145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7801 -2.1606 2.7708 3.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7195 -101.6836 -94.6114 -6.0422 5.8106 -4.0648

Report data Creative Commons License
This HTML file Creative Commons License