GENERAL INFO

Title: 000269157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163843
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: -668.229354493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6958 1.1983 0.1206 2.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5219 -87.9234 -89.4713 11.3232 2.2158 0.3676

JOB |

Energies

Energy Value Units
SCF Done: -668.229378921 Eh
Zero-point correction 0.200378 Eh
Thermal correction to Energy 0.212875 Eh
Thermal correction to Enthalpy 0.213819 Eh
Thermal correction to Gibbs Free Energy 0.160941 Eh
Sum of electronic and zero-point Energies -668.029001 Eh
Sum of electronic and thermal Energies -668.016504 Eh
Sum of electronic and thermal Enthalpies -668.015559 Eh
Sum of electronic and thermal Free Energies -668.068438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7901 1.0595 0.0073 2.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8701 -86.1120 -89.5636 -13.1197 0.0122 0.0236

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