GENERAL INFO

Title: 000020591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13741
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: -514.816733743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9783 -1.9892 0.2601 3.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3579 -60.5874 -68.3331 -6.1260 -0.6921 0.4740

JOB |

Energies

Energy Value Units
SCF Done: -514.816752501 Eh
Zero-point correction 0.156184 Eh
Thermal correction to Energy 0.166306 Eh
Thermal correction to Enthalpy 0.167250 Eh
Thermal correction to Gibbs Free Energy 0.121251 Eh
Sum of electronic and zero-point Energies -514.660568 Eh
Sum of electronic and thermal Energies -514.650446 Eh
Sum of electronic and thermal Enthalpies -514.649502 Eh
Sum of electronic and thermal Free Energies -514.695501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8528 2.1810 0.0014 3.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4294 -61.0908 -68.3496 5.3948 -0.0027 -0.0036

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