GENERAL INFO

Title: 000010208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -877.424171789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5591 0.2835 0.0702 4.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8546 -117.7390 -111.3572 -14.6229 0.2913 0.1593

JOB |

Energies

Energy Value Units
SCF Done: -877.424161650 Eh
Zero-point correction 0.210246 Eh
Thermal correction to Energy 0.224641 Eh
Thermal correction to Enthalpy 0.225585 Eh
Thermal correction to Gibbs Free Energy 0.169127 Eh
Sum of electronic and zero-point Energies -877.213916 Eh
Sum of electronic and thermal Energies -877.199521 Eh
Sum of electronic and thermal Enthalpies -877.198577 Eh
Sum of electronic and thermal Free Energies -877.255035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5638 -0.1922 0.0766 4.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9115 -117.1178 -111.3560 -15.2005 -0.3410 -0.1340

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