GENERAL INFO

Title: 000239445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O3
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: -805.820449074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6412 0.0936 1.8842 1.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8598 -99.8364 -108.5008 -1.1615 11.8620 -2.4498

JOB |

Energies

Energy Value Units
SCF Done: -805.820514775 Eh
Zero-point correction 0.273981 Eh
Thermal correction to Energy 0.290894 Eh
Thermal correction to Enthalpy 0.291838 Eh
Thermal correction to Gibbs Free Energy 0.226209 Eh
Sum of electronic and zero-point Energies -805.546533 Eh
Sum of electronic and thermal Energies -805.529621 Eh
Sum of electronic and thermal Enthalpies -805.528677 Eh
Sum of electronic and thermal Free Energies -805.594306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7208 -0.0540 1.8566 1.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7764 -99.2013 -109.7029 -3.0957 9.8837 -2.8564

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