GENERAL INFO

Title: 000079541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 2
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: -582.040456070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3135 1.1234 -0.0398 2.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6568 -86.2911 -80.4135 -11.2173 0.3796 0.1926

JOB |

Energies

Energy Value Units
SCF Done: -582.040458788 Eh
Zero-point correction 0.311236 Eh
Thermal correction to Energy 0.328197 Eh
Thermal correction to Enthalpy 0.329141 Eh
Thermal correction to Gibbs Free Energy 0.263696 Eh
Sum of electronic and zero-point Energies -581.729223 Eh
Sum of electronic and thermal Energies -581.712262 Eh
Sum of electronic and thermal Enthalpies -581.711318 Eh
Sum of electronic and thermal Free Energies -581.776763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3116 -1.1280 0.0057 2.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1645 -86.3553 -80.4071 11.4046 -0.0231 0.0086

Report data Creative Commons License
This HTML file Creative Commons License