GENERAL INFO

Title: 000138872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -439.649188877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0038 0.2854 -0.0016 4.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0534 -54.4189 -59.9628 -6.0022 -0.0038 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -439.649196504 Eh
Zero-point correction 0.149851 Eh
Thermal correction to Energy 0.159713 Eh
Thermal correction to Enthalpy 0.160657 Eh
Thermal correction to Gibbs Free Energy 0.113639 Eh
Sum of electronic and zero-point Energies -439.499346 Eh
Sum of electronic and thermal Energies -439.489483 Eh
Sum of electronic and thermal Enthalpies -439.488539 Eh
Sum of electronic and thermal Free Energies -439.535558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0091 -0.1971 0.0003 4.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2012 -54.1820 -59.9630 6.1229 0.0038 -0.0040

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