GENERAL INFO

Title: 000076542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 1
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: -440.851248644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1932 0.9241 0.0264 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8101 -50.6354 -64.9585 4.2386 -0.0586 0.0327

JOB |

Energies

Energy Value Units
SCF Done: -440.851237773 Eh
Zero-point correction 0.172659 Eh
Thermal correction to Energy 0.183424 Eh
Thermal correction to Enthalpy 0.184368 Eh
Thermal correction to Gibbs Free Energy 0.137715 Eh
Sum of electronic and zero-point Energies -440.678579 Eh
Sum of electronic and thermal Energies -440.667814 Eh
Sum of electronic and thermal Enthalpies -440.666870 Eh
Sum of electronic and thermal Free Energies -440.713522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1791 -0.9571 -0.0201 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7337 -50.6429 -64.9588 -4.0988 0.0368 0.0098

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