GENERAL INFO

Title: 000185848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -839.326429866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2705 -0.0570 -0.0001 2.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9949 -75.8900 -110.1528 10.1363 0.0016 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -839.326430641 Eh
Zero-point correction 0.204475 Eh
Thermal correction to Energy 0.219266 Eh
Thermal correction to Enthalpy 0.220210 Eh
Thermal correction to Gibbs Free Energy 0.162331 Eh
Sum of electronic and zero-point Energies -839.121956 Eh
Sum of electronic and thermal Energies -839.107165 Eh
Sum of electronic and thermal Enthalpies -839.106221 Eh
Sum of electronic and thermal Free Energies -839.164100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2696 -0.0870 -0.0001 2.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5932 -76.1601 -110.1530 10.6750 0.0016 0.0001

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