GENERAL INFO

Title: 000229016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10O3
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: -802.246207418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4825 5.5148 -0.4791 6.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0335 -100.2227 -109.0104 -3.7430 0.5381 -0.2747

JOB |

Energies

Energy Value Units
SCF Done: -802.246202849 Eh
Zero-point correction 0.207538 Eh
Thermal correction to Energy 0.221485 Eh
Thermal correction to Enthalpy 0.222430 Eh
Thermal correction to Gibbs Free Energy 0.165687 Eh
Sum of electronic and zero-point Energies -802.038665 Eh
Sum of electronic and thermal Energies -802.024717 Eh
Sum of electronic and thermal Enthalpies -802.023773 Eh
Sum of electronic and thermal Free Energies -802.080516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5619 -5.4992 -0.0179 6.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4336 -100.1159 -108.9877 4.2683 -0.3609 0.3835

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