GENERAL INFO

Title: 000075598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47938
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: -514.832389837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8977 1.6896 -0.0001 5.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5639 -61.5551 -68.3220 -4.1230 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -514.832387225 Eh
Zero-point correction 0.156407 Eh
Thermal correction to Energy 0.166776 Eh
Thermal correction to Enthalpy 0.167721 Eh
Thermal correction to Gibbs Free Energy 0.120925 Eh
Sum of electronic and zero-point Energies -514.675980 Eh
Sum of electronic and thermal Energies -514.665611 Eh
Sum of electronic and thermal Enthalpies -514.664667 Eh
Sum of electronic and thermal Free Energies -514.711462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8394 -1.8506 0.0001 5.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4834 -61.7788 -68.3224 3.6417 0.0000 -0.0002

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