GENERAL INFO

Title: 000018503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -719.924514022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0010 0.0003 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5881 -77.4041 -92.7156 -12.4211 -1.0623 0.3205

JOB |

Energies

Energy Value Units
SCF Done: -719.924499004 Eh
Zero-point correction 0.150233 Eh
Thermal correction to Energy 0.161613 Eh
Thermal correction to Enthalpy 0.162557 Eh
Thermal correction to Gibbs Free Energy 0.111856 Eh
Sum of electronic and zero-point Energies -719.774266 Eh
Sum of electronic and thermal Energies -719.762886 Eh
Sum of electronic and thermal Enthalpies -719.761942 Eh
Sum of electronic and thermal Free Energies -719.812643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0011 0.0003 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3556 -75.6430 -92.7072 -8.5192 0.0118 0.0039

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