GENERAL INFO

Title: 000117541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89468
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: -616.281020669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7046 -1.1586 -0.6466 1.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1832 -85.1655 -88.3179 -1.7546 1.7421 2.0681

JOB |

Energies

Energy Value Units
SCF Done: -616.280986059 Eh
Zero-point correction 0.235343 Eh
Thermal correction to Energy 0.248575 Eh
Thermal correction to Enthalpy 0.249519 Eh
Thermal correction to Gibbs Free Energy 0.193478 Eh
Sum of electronic and zero-point Energies -616.045643 Eh
Sum of electronic and thermal Energies -616.032411 Eh
Sum of electronic and thermal Enthalpies -616.031467 Eh
Sum of electronic and thermal Free Energies -616.087508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7264 1.2245 0.4780 1.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3053 -84.7390 -88.8670 1.7544 -1.8606 1.4839

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