GENERAL INFO

Title: 000034010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21499
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: -967.455441907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7300 3.9363 -1.8181 7.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8644 -95.8688 -112.2152 6.7947 -3.2837 4.3699

JOB |

Energies

Energy Value Units
SCF Done: -967.455447366 Eh
Zero-point correction 0.192414 Eh
Thermal correction to Energy 0.209519 Eh
Thermal correction to Enthalpy 0.210464 Eh
Thermal correction to Gibbs Free Energy 0.145534 Eh
Sum of electronic and zero-point Energies -967.263033 Eh
Sum of electronic and thermal Energies -967.245928 Eh
Sum of electronic and thermal Enthalpies -967.244984 Eh
Sum of electronic and thermal Free Energies -967.309914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7216 -3.7323 2.2280 7.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4818 -94.4467 -113.3762 -5.3744 4.1010 4.2647

Report data Creative Commons License
This HTML file Creative Commons License