GENERAL INFO

Title: 000087079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57149
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: -477.679962836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1499 1.5579 0.4291 4.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5576 -56.5083 -66.3310 8.3707 0.7714 1.0679

JOB |

Energies

Energy Value Units
SCF Done: -477.679960253 Eh
Zero-point correction 0.156386 Eh
Thermal correction to Energy 0.166683 Eh
Thermal correction to Enthalpy 0.167627 Eh
Thermal correction to Gibbs Free Energy 0.119445 Eh
Sum of electronic and zero-point Energies -477.523574 Eh
Sum of electronic and thermal Energies -477.513277 Eh
Sum of electronic and thermal Enthalpies -477.512333 Eh
Sum of electronic and thermal Free Energies -477.560516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1487 1.5685 -0.4013 4.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1559 -56.5461 -66.3570 -8.0741 0.8394 -0.9800

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