GENERAL INFO

Title: 000275139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10O4
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: -877.351332456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1978 -2.8139 1.4168 3.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5957 -111.2724 -107.5404 3.3233 -5.7665 1.5716

JOB |

Energies

Energy Value Units
SCF Done: -877.351329080 Eh
Zero-point correction 0.210415 Eh
Thermal correction to Energy 0.225957 Eh
Thermal correction to Enthalpy 0.226901 Eh
Thermal correction to Gibbs Free Energy 0.164859 Eh
Sum of electronic and zero-point Energies -877.140914 Eh
Sum of electronic and thermal Energies -877.125372 Eh
Sum of electronic and thermal Enthalpies -877.124428 Eh
Sum of electronic and thermal Free Energies -877.186470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1279 -1.0870 -2.9845 3.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2781 -108.2765 -111.9470 -0.4823 -5.5839 -2.0245

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