GENERAL INFO

Title: 000265845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O
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: -654.353958401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8178 0.2225 0.9464 2.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0852 -84.5207 -100.2301 2.2507 3.2084 1.6792

JOB |

Energies

Energy Value Units
SCF Done: -654.353978527 Eh
Zero-point correction 0.243576 Eh
Thermal correction to Energy 0.256931 Eh
Thermal correction to Enthalpy 0.257876 Eh
Thermal correction to Gibbs Free Energy 0.203521 Eh
Sum of electronic and zero-point Energies -654.110402 Eh
Sum of electronic and thermal Energies -654.097047 Eh
Sum of electronic and thermal Enthalpies -654.096103 Eh
Sum of electronic and thermal Free Energies -654.150458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8268 0.4762 0.8287 2.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6896 -84.5046 -100.2238 3.1945 1.8509 -2.2423

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