GENERAL INFO

Title: 000207478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123536
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: -877.422523297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6589 1.6561 -0.3182 1.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5675 -113.9314 -108.4408 -8.0104 2.9307 2.6707

JOB |

Energies

Energy Value Units
SCF Done: -877.422525855 Eh
Zero-point correction 0.212104 Eh
Thermal correction to Energy 0.227114 Eh
Thermal correction to Enthalpy 0.228058 Eh
Thermal correction to Gibbs Free Energy 0.167773 Eh
Sum of electronic and zero-point Energies -877.210422 Eh
Sum of electronic and thermal Energies -877.195412 Eh
Sum of electronic and thermal Enthalpies -877.194468 Eh
Sum of electronic and thermal Free Energies -877.254753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5971 -1.7089 0.0409 1.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0210 -114.0670 -107.7346 9.7381 -1.5871 1.5765

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