GENERAL INFO

Title: 000089573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 1
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: -616.280887229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0373 -2.0148 0.0812 2.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0569 -84.7776 -88.5811 0.0958 -2.4582 -0.0692

JOB |

Energies

Energy Value Units
SCF Done: -616.280892924 Eh
Zero-point correction 0.235441 Eh
Thermal correction to Energy 0.248625 Eh
Thermal correction to Enthalpy 0.249569 Eh
Thermal correction to Gibbs Free Energy 0.193778 Eh
Sum of electronic and zero-point Energies -616.045452 Eh
Sum of electronic and thermal Energies -616.032268 Eh
Sum of electronic and thermal Enthalpies -616.031324 Eh
Sum of electronic and thermal Free Energies -616.087115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0425 2.0146 0.0862 2.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1693 -85.0653 -88.4687 0.0993 2.7052 0.0819

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