GENERAL INFO

Title: 000226147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.643087802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7738 0.7604 2.2332 2.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9388 -97.3812 -104.5917 -1.4770 -5.2319 0.6047

JOB |

Energies

Energy Value Units
SCF Done: -804.643078250 Eh
Zero-point correction 0.251240 Eh
Thermal correction to Energy 0.266842 Eh
Thermal correction to Enthalpy 0.267786 Eh
Thermal correction to Gibbs Free Energy 0.206778 Eh
Sum of electronic and zero-point Energies -804.391838 Eh
Sum of electronic and thermal Energies -804.376236 Eh
Sum of electronic and thermal Enthalpies -804.375292 Eh
Sum of electronic and thermal Free Energies -804.436300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9387 -0.2484 -2.2852 2.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3116 -98.0265 -104.6254 0.3391 4.6474 1.8667

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