GENERAL INFO

Title: 000012082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 2
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: -514.814339825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9211 -2.0475 -0.0004 4.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8093 -61.9115 -68.2438 5.7060 -0.0047 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -514.814339771 Eh
Zero-point correction 0.156378 Eh
Thermal correction to Energy 0.166957 Eh
Thermal correction to Enthalpy 0.167901 Eh
Thermal correction to Gibbs Free Energy 0.120101 Eh
Sum of electronic and zero-point Energies -514.657961 Eh
Sum of electronic and thermal Energies -514.647383 Eh
Sum of electronic and thermal Enthalpies -514.646439 Eh
Sum of electronic and thermal Free Energies -514.694238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8972 -2.0926 0.0004 4.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1892 -62.2043 -68.2438 -5.4590 -0.0040 0.0012

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