GENERAL INFO

Title: 000021884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -477.707648332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5189 -0.9460 0.0373 1.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6154 -64.5551 -66.6802 0.5056 0.0418 -0.0885

JOB |

Energies

Energy Value Units
SCF Done: -477.707645929 Eh
Zero-point correction 0.157038 Eh
Thermal correction to Energy 0.166746 Eh
Thermal correction to Enthalpy 0.167691 Eh
Thermal correction to Gibbs Free Energy 0.121662 Eh
Sum of electronic and zero-point Energies -477.550607 Eh
Sum of electronic and thermal Energies -477.540899 Eh
Sum of electronic and thermal Enthalpies -477.539955 Eh
Sum of electronic and thermal Free Energies -477.585984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5030 0.9553 0.0032 1.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5886 -64.5709 -66.6841 -0.2418 0.0081 -0.0024

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