GENERAL INFO

Title: 000195734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -990.841319061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1864 -0.1509 0.0881 0.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8467 -131.6672 -116.9300 0.3455 -2.0127 -2.7425

JOB |

Energies

Energy Value Units
SCF Done: -990.841315308 Eh
Zero-point correction 0.234654 Eh
Thermal correction to Energy 0.251719 Eh
Thermal correction to Enthalpy 0.252663 Eh
Thermal correction to Gibbs Free Energy 0.190709 Eh
Sum of electronic and zero-point Energies -990.606661 Eh
Sum of electronic and thermal Energies -990.589597 Eh
Sum of electronic and thermal Enthalpies -990.588653 Eh
Sum of electronic and thermal Free Energies -990.650607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1876 0.1497 0.0878 0.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8008 -131.6012 -117.0068 0.9184 1.7772 2.8970

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