GENERAL INFO

Title: 000096894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 6 N 2 O 1
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: -758.882216669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7716 2.3032 -0.0007 9.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7752 -105.8854 -103.5334 -4.4280 -0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -758.882217006 Eh
Zero-point correction 0.162606 Eh
Thermal correction to Energy 0.176129 Eh
Thermal correction to Enthalpy 0.177073 Eh
Thermal correction to Gibbs Free Energy 0.122082 Eh
Sum of electronic and zero-point Energies -758.719611 Eh
Sum of electronic and thermal Energies -758.706088 Eh
Sum of electronic and thermal Enthalpies -758.705144 Eh
Sum of electronic and thermal Free Energies -758.760135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7657 2.3256 0.0007 9.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2631 -105.8662 -103.5334 4.4218 0.0005 0.0001

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