GENERAL INFO

Title: 000220439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO2
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: -668.229970735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6398 -0.9848 0.0000 1.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8617 -65.2681 -89.5656 2.1890 -0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -668.229970795 Eh
Zero-point correction 0.200187 Eh
Thermal correction to Energy 0.213832 Eh
Thermal correction to Enthalpy 0.214776 Eh
Thermal correction to Gibbs Free Energy 0.159243 Eh
Sum of electronic and zero-point Energies -668.029784 Eh
Sum of electronic and thermal Energies -668.016139 Eh
Sum of electronic and thermal Enthalpies -668.015195 Eh
Sum of electronic and thermal Free Energies -668.070728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6404 -0.9844 0.0000 1.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8720 -65.4140 -89.5656 -2.2168 -0.0004 0.0001

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