GENERAL INFO

Title: 000135843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70106
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: -616.243546018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2885 -0.2510 -2.0125 2.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5887 -77.5617 -95.0251 -1.8954 -14.5645 -2.1118

JOB |

Energies

Energy Value Units
SCF Done: -616.243533341 Eh
Zero-point correction 0.238154 Eh
Thermal correction to Energy 0.250874 Eh
Thermal correction to Enthalpy 0.251818 Eh
Thermal correction to Gibbs Free Energy 0.197588 Eh
Sum of electronic and zero-point Energies -616.005379 Eh
Sum of electronic and thermal Energies -615.992659 Eh
Sum of electronic and thermal Enthalpies -615.991715 Eh
Sum of electronic and thermal Free Energies -616.045945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2753 -0.2396 -2.0222 2.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0261 -77.5033 -95.2812 -1.5800 -14.2742 -1.9073

Report data Creative Commons License
This HTML file Creative Commons License