GENERAL INFO

Title: 000095659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60766
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: -616.277627295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3325 0.4967 1.1796 1.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2771 -82.7979 -88.3881 0.7726 2.6694 2.8193

JOB |

Energies

Energy Value Units
SCF Done: -616.277654089 Eh
Zero-point correction 0.237043 Eh
Thermal correction to Energy 0.250307 Eh
Thermal correction to Enthalpy 0.251251 Eh
Thermal correction to Gibbs Free Energy 0.196613 Eh
Sum of electronic and zero-point Energies -616.040611 Eh
Sum of electronic and thermal Energies -616.027347 Eh
Sum of electronic and thermal Enthalpies -616.026403 Eh
Sum of electronic and thermal Free Energies -616.081041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3121 -0.5023 1.1999 1.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1541 -83.0480 -88.2731 0.6738 -2.7038 -2.8147

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