GENERAL INFO

Title: 000080524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 3
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: -802.292340585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9891 2.7026 0.0440 3.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1473 -93.3154 -108.9830 13.3555 -0.0284 -0.0904

JOB |

Energies

Energy Value Units
SCF Done: -802.292337825 Eh
Zero-point correction 0.208685 Eh
Thermal correction to Energy 0.222075 Eh
Thermal correction to Enthalpy 0.223020 Eh
Thermal correction to Gibbs Free Energy 0.168743 Eh
Sum of electronic and zero-point Energies -802.083653 Eh
Sum of electronic and thermal Energies -802.070262 Eh
Sum of electronic and thermal Enthalpies -802.069318 Eh
Sum of electronic and thermal Free Energies -802.123595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9724 -2.7152 0.0019 3.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4775 -93.5567 -108.9816 -13.0347 0.0149 -0.0157

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