GENERAL INFO

Title: 000041160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27588
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: -477.639156511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7320 0.5261 1.7363 2.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0524 -56.4855 -69.3433 1.5516 4.2065 1.0677

JOB |

Energies

Energy Value Units
SCF Done: -477.639151023 Eh
Zero-point correction 0.157474 Eh
Thermal correction to Energy 0.166795 Eh
Thermal correction to Enthalpy 0.167739 Eh
Thermal correction to Gibbs Free Energy 0.122667 Eh
Sum of electronic and zero-point Energies -477.481677 Eh
Sum of electronic and thermal Energies -477.472356 Eh
Sum of electronic and thermal Enthalpies -477.471412 Eh
Sum of electronic and thermal Free Energies -477.516484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7909 -0.4555 1.6957 2.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1297 -56.6616 -69.6234 1.3653 -3.6976 -0.5375

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