GENERAL INFO

Title: 000240774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148405
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: -743.376264089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0562 0.3360 1.8520 3.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8591 -92.4012 -97.5696 -26.1834 -21.1679 0.1462

JOB |

Energies

Energy Value Units
SCF Done: -743.376307769 Eh
Zero-point correction 0.207028 Eh
Thermal correction to Energy 0.221005 Eh
Thermal correction to Enthalpy 0.221949 Eh
Thermal correction to Gibbs Free Energy 0.164681 Eh
Sum of electronic and zero-point Energies -743.169280 Eh
Sum of electronic and thermal Energies -743.155303 Eh
Sum of electronic and thermal Enthalpies -743.154359 Eh
Sum of electronic and thermal Free Energies -743.211627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8724 -1.7981 1.1836 3.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9800 -88.3033 -94.7232 -34.2778 -2.1422 1.0244

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