GENERAL INFO

Title: 000092249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 2
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: -590.932321503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4911 4.1713 0.0028 7.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5386 -72.4868 -79.3612 -17.2950 -0.0071 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -590.932330289 Eh
Zero-point correction 0.168194 Eh
Thermal correction to Energy 0.179273 Eh
Thermal correction to Enthalpy 0.180217 Eh
Thermal correction to Gibbs Free Energy 0.131936 Eh
Sum of electronic and zero-point Energies -590.764136 Eh
Sum of electronic and thermal Energies -590.753057 Eh
Sum of electronic and thermal Enthalpies -590.752113 Eh
Sum of electronic and thermal Free Energies -590.800395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3193 4.4272 -0.0028 7.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4102 -74.0019 -79.3616 17.0748 -0.0067 0.0058

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