GENERAL INFO

Title: 000142754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76124
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: -616.295383329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0821 1.0661 -0.8625 1.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8220 -81.7007 -93.2656 -7.4568 1.5051 1.3865

JOB |

Energies

Energy Value Units
SCF Done: -616.295398244 Eh
Zero-point correction 0.238300 Eh
Thermal correction to Energy 0.250997 Eh
Thermal correction to Enthalpy 0.251941 Eh
Thermal correction to Gibbs Free Energy 0.199600 Eh
Sum of electronic and zero-point Energies -616.057098 Eh
Sum of electronic and thermal Energies -616.044401 Eh
Sum of electronic and thermal Enthalpies -616.043457 Eh
Sum of electronic and thermal Free Energies -616.095798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0452 1.1090 0.8091 1.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2864 -82.3470 -93.1276 6.9775 1.0723 -1.9601

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