GENERAL INFO

Title: 000287969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O2
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: -423.824029079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6213 -0.0257 0.5664 1.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4397 -57.6402 -52.7255 -2.1797 2.2492 2.4442

JOB |

Energies

Energy Value Units
SCF Done: -423.824057677 Eh
Zero-point correction 0.181818 Eh
Thermal correction to Energy 0.189853 Eh
Thermal correction to Enthalpy 0.190797 Eh
Thermal correction to Gibbs Free Energy 0.148845 Eh
Sum of electronic and zero-point Energies -423.642240 Eh
Sum of electronic and thermal Energies -423.634205 Eh
Sum of electronic and thermal Enthalpies -423.633260 Eh
Sum of electronic and thermal Free Energies -423.675213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6254 -0.0088 0.5552 1.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3886 -57.5688 -52.8738 -2.0628 -2.2875 -2.6075

Report data Creative Commons License
This HTML file Creative Commons License