GENERAL INFO

Title: 000076659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48620
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: -477.695984279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4303 3.4706 0.0001 3.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3341 -51.1957 -70.0146 -2.6226 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -477.695985788 Eh
Zero-point correction 0.159064 Eh
Thermal correction to Energy 0.168083 Eh
Thermal correction to Enthalpy 0.169028 Eh
Thermal correction to Gibbs Free Energy 0.125137 Eh
Sum of electronic and zero-point Energies -477.536921 Eh
Sum of electronic and thermal Energies -477.527902 Eh
Sum of electronic and thermal Enthalpies -477.526958 Eh
Sum of electronic and thermal Free Energies -477.570849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3156 -3.4830 -0.0001 3.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1007 -51.8608 -70.0144 2.5042 -0.0001 -0.0003

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