GENERAL INFO

Title: 000268297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164509
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: -743.399275365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2907 -1.9013 -1.3304 4.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4748 -96.2163 -89.9631 -3.8315 -2.0450 -1.3420

JOB |

Energies

Energy Value Units
SCF Done: -743.399238795 Eh
Zero-point correction 0.206393 Eh
Thermal correction to Energy 0.220129 Eh
Thermal correction to Enthalpy 0.221073 Eh
Thermal correction to Gibbs Free Energy 0.165368 Eh
Sum of electronic and zero-point Energies -743.192846 Eh
Sum of electronic and thermal Energies -743.179110 Eh
Sum of electronic and thermal Enthalpies -743.178166 Eh
Sum of electronic and thermal Free Energies -743.233871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8622 2.7432 1.1626 4.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0327 -97.6148 -89.8260 2.5002 1.6736 -1.3877

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