GENERAL INFO

Title: 000142415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -386.726344916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2616 0.2562 1.9109 1.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3056 -49.5126 -58.9321 -1.1493 -1.6156 0.1244

JOB |

Energies

Energy Value Units
SCF Done: -386.726296209 Eh
Zero-point correction 0.183276 Eh
Thermal correction to Energy 0.190645 Eh
Thermal correction to Enthalpy 0.191589 Eh
Thermal correction to Gibbs Free Energy 0.151944 Eh
Sum of electronic and zero-point Energies -386.543021 Eh
Sum of electronic and thermal Energies -386.535652 Eh
Sum of electronic and thermal Enthalpies -386.534707 Eh
Sum of electronic and thermal Free Energies -386.574352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2075 0.2949 -1.9120 1.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0019 -49.8088 -59.0336 1.5445 -1.6122 0.1813

Report data Creative Commons License
This HTML file Creative Commons License