GENERAL INFO

Title: 000076904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48425
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: -440.815576417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8121 0.0000 0.0323 3.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1424 -51.0687 -61.6510 -0.0001 0.2199 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -440.815576331 Eh
Zero-point correction 0.172220 Eh
Thermal correction to Energy 0.182606 Eh
Thermal correction to Enthalpy 0.183550 Eh
Thermal correction to Gibbs Free Energy 0.136210 Eh
Sum of electronic and zero-point Energies -440.643356 Eh
Sum of electronic and thermal Energies -440.632971 Eh
Sum of electronic and thermal Enthalpies -440.632027 Eh
Sum of electronic and thermal Free Energies -440.679366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8120 0.0000 0.0416 3.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1691 -51.0687 -61.6498 0.0000 0.2160 -0.0002

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