GENERAL INFO

Title: 000282212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO
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: -440.839037468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1721 1.3607 -1.3028 3.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9232 -60.9649 -61.8130 -7.8600 1.6023 3.5269

JOB |

Energies

Energy Value Units
SCF Done: -440.839035190 Eh
Zero-point correction 0.173700 Eh
Thermal correction to Energy 0.183565 Eh
Thermal correction to Enthalpy 0.184510 Eh
Thermal correction to Gibbs Free Energy 0.139138 Eh
Sum of electronic and zero-point Energies -440.665335 Eh
Sum of electronic and thermal Energies -440.655470 Eh
Sum of electronic and thermal Enthalpies -440.654526 Eh
Sum of electronic and thermal Free Energies -440.699897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1365 1.4632 1.2778 3.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3701 -61.4017 -61.7841 7.6176 1.5171 -3.4830

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