GENERAL INFO

Title: 000099612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -721.062514659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7433 0.9260 0.0009 6.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8488 -76.2281 -95.9387 -4.1539 0.0054 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -721.062514228 Eh
Zero-point correction 0.175444 Eh
Thermal correction to Energy 0.187035 Eh
Thermal correction to Enthalpy 0.187980 Eh
Thermal correction to Gibbs Free Energy 0.137364 Eh
Sum of electronic and zero-point Energies -720.887070 Eh
Sum of electronic and thermal Energies -720.875479 Eh
Sum of electronic and thermal Enthalpies -720.874535 Eh
Sum of electronic and thermal Free Energies -720.925150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7424 -0.9321 -0.0009 6.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8032 -76.2452 -95.9387 4.1048 -0.0053 0.0013

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