GENERAL INFO

Title: 000003097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 4
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: -840.499515522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3698 3.2793 4.9798 6.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5686 -106.9496 -100.1668 2.8451 -2.3670 -3.2566

JOB |

Energies

Energy Value Units
SCF Done: -840.499494654 Eh
Zero-point correction 0.225550 Eh
Thermal correction to Energy 0.241833 Eh
Thermal correction to Enthalpy 0.242777 Eh
Thermal correction to Gibbs Free Energy 0.180902 Eh
Sum of electronic and zero-point Energies -840.273945 Eh
Sum of electronic and thermal Energies -840.257662 Eh
Sum of electronic and thermal Enthalpies -840.256718 Eh
Sum of electronic and thermal Free Energies -840.318593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7713 -5.8063 0.7626 6.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4873 -105.8773 -101.0401 2.3256 0.2612 -3.7288

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