GENERAL INFO

Title: 000002295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 6
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: -967.466786497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4628 0.9889 -0.0157 6.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9542 -102.9308 -109.4451 -24.4536 0.2671 0.0406

JOB |

Energies

Energy Value Units
SCF Done: -967.466787974 Eh
Zero-point correction 0.192350 Eh
Thermal correction to Energy 0.209705 Eh
Thermal correction to Enthalpy 0.210650 Eh
Thermal correction to Gibbs Free Energy 0.143948 Eh
Sum of electronic and zero-point Energies -967.274438 Eh
Sum of electronic and thermal Energies -967.257083 Eh
Sum of electronic and thermal Enthalpies -967.256138 Eh
Sum of electronic and thermal Free Energies -967.322840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4686 -0.9506 0.0033 6.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0767 -102.6539 -109.4441 -24.4445 -0.0199 -0.0048

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