GENERAL INFO

Title: 000073740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 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: -684.164019801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1740 -4.7465 -0.0017 8.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0595 -82.5105 -88.0561 10.6440 0.0129 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -684.164026785 Eh
Zero-point correction 0.188270 Eh
Thermal correction to Energy 0.200409 Eh
Thermal correction to Enthalpy 0.201353 Eh
Thermal correction to Gibbs Free Energy 0.149967 Eh
Sum of electronic and zero-point Energies -683.975757 Eh
Sum of electronic and thermal Energies -683.963618 Eh
Sum of electronic and thermal Enthalpies -683.962674 Eh
Sum of electronic and thermal Free Energies -684.014060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2347 4.6534 -0.0017 8.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7585 -82.1539 -88.0562 10.6287 -0.0126 0.0026

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