GENERAL INFO

Title: 000281199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176026
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: -668.238788097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9574 0.7507 -0.1439 1.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4584 -78.8887 -90.2176 -8.5042 0.3329 -0.1087

JOB |

Energies

Energy Value Units
SCF Done: -668.238770443 Eh
Zero-point correction 0.201764 Eh
Thermal correction to Energy 0.214680 Eh
Thermal correction to Enthalpy 0.215624 Eh
Thermal correction to Gibbs Free Energy 0.161301 Eh
Sum of electronic and zero-point Energies -668.037006 Eh
Sum of electronic and thermal Energies -668.024091 Eh
Sum of electronic and thermal Enthalpies -668.023146 Eh
Sum of electronic and thermal Free Energies -668.077469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0057 0.6959 0.0676 1.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5037 -80.1061 -90.1622 8.3551 -0.6513 -0.9245

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