GENERAL INFO

Title: 000020547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -515.725116028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5144 -2.4492 -4.4711 6.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2848 -79.0845 -65.1120 3.4757 11.1157 -2.7572

JOB |

Energies

Energy Value Units
SCF Done: -515.725112849 Eh
Zero-point correction 0.160644 Eh
Thermal correction to Energy 0.172014 Eh
Thermal correction to Enthalpy 0.172958 Eh
Thermal correction to Gibbs Free Energy 0.121896 Eh
Sum of electronic and zero-point Energies -515.564469 Eh
Sum of electronic and thermal Energies -515.553099 Eh
Sum of electronic and thermal Enthalpies -515.552155 Eh
Sum of electronic and thermal Free Energies -515.603217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5421 -4.7510 -1.7948 6.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0225 -76.8041 -67.5750 9.6495 5.7660 6.8933

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