GENERAL INFO

Title: 000011841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6892
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: -590.915058013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2011 2.9265 -1.0111 3.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1921 -62.6126 -82.4422 -3.6521 -4.5472 5.8834

JOB |

Energies

Energy Value Units
SCF Done: -590.915070209 Eh
Zero-point correction 0.167736 Eh
Thermal correction to Energy 0.179045 Eh
Thermal correction to Enthalpy 0.179989 Eh
Thermal correction to Gibbs Free Energy 0.129255 Eh
Sum of electronic and zero-point Energies -590.747334 Eh
Sum of electronic and thermal Energies -590.736025 Eh
Sum of electronic and thermal Enthalpies -590.735081 Eh
Sum of electronic and thermal Free Energies -590.785815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3477 2.9100 -1.0191 3.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7232 -62.7478 -82.4316 -3.8100 -4.6393 5.4545

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