GENERAL INFO

Title: 000011972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6770
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: -514.817631913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1148 4.2652 -0.0111 4.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7470 -58.1733 -68.1972 4.4555 -0.0305 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -514.817668708 Eh
Zero-point correction 0.155869 Eh
Thermal correction to Energy 0.165448 Eh
Thermal correction to Enthalpy 0.166392 Eh
Thermal correction to Gibbs Free Energy 0.120884 Eh
Sum of electronic and zero-point Energies -514.661799 Eh
Sum of electronic and thermal Energies -514.652221 Eh
Sum of electronic and thermal Enthalpies -514.651276 Eh
Sum of electronic and thermal Free Energies -514.696784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8812 4.3733 0.0114 4.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9317 -58.9540 -68.1976 -3.9692 -0.0317 -0.0069

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