GENERAL INFO

Title: 000011567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -348.703719695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8900 1.9649 -1.0197 3.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0734 -50.4575 -48.3249 5.5856 -2.6377 1.1248

JOB |

Energies

Energy Value Units
SCF Done: -348.703587288 Eh
Zero-point correction 0.175119 Eh
Thermal correction to Energy 0.183264 Eh
Thermal correction to Enthalpy 0.184209 Eh
Thermal correction to Gibbs Free Energy 0.142655 Eh
Sum of electronic and zero-point Energies -348.528469 Eh
Sum of electronic and thermal Energies -348.520323 Eh
Sum of electronic and thermal Enthalpies -348.519379 Eh
Sum of electronic and thermal Free Energies -348.560932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7448 2.1856 0.9701 3.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6341 -51.4436 -48.2384 -6.2587 -2.4598 -1.2350

Report data Creative Commons License
This HTML file Creative Commons License