GENERAL INFO

Title: 000078666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51940
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: -515.746483395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4320 -3.8633 0.0000 4.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8181 -69.0559 -73.9957 1.3746 0.0009 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -515.746484128 Eh
Zero-point correction 0.164232 Eh
Thermal correction to Energy 0.173794 Eh
Thermal correction to Enthalpy 0.174738 Eh
Thermal correction to Gibbs Free Energy 0.129339 Eh
Sum of electronic and zero-point Energies -515.582252 Eh
Sum of electronic and thermal Energies -515.572690 Eh
Sum of electronic and thermal Enthalpies -515.571746 Eh
Sum of electronic and thermal Free Energies -515.617145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4235 3.8665 0.0000 4.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1718 -69.2793 -73.9957 -0.9028 -0.0008 -0.0002

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