GENERAL INFO

Title: 000159361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96496
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: -877.365307047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1331 -6.8410 0.5224 9.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4456 -111.7307 -114.4131 12.6299 -0.7665 0.2425

JOB |

Energies

Energy Value Units
SCF Done: -877.365310919 Eh
Zero-point correction 0.210328 Eh
Thermal correction to Energy 0.225653 Eh
Thermal correction to Enthalpy 0.226597 Eh
Thermal correction to Gibbs Free Energy 0.167181 Eh
Sum of electronic and zero-point Energies -877.154983 Eh
Sum of electronic and thermal Energies -877.139658 Eh
Sum of electronic and thermal Enthalpies -877.138714 Eh
Sum of electronic and thermal Free Energies -877.198129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1011 -6.8895 -0.0038 9.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4862 -111.9884 -114.3678 12.6959 -0.2430 0.0970

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