GENERAL INFO

Title: 000038566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -505.684789994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0208 -0.5512 1.4291 1.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8960 -74.0764 -77.0202 0.9001 -2.1481 0.2395

JOB |

Energies

Energy Value Units
SCF Done: -505.684734942 Eh
Zero-point correction 0.284093 Eh
Thermal correction to Energy 0.298405 Eh
Thermal correction to Enthalpy 0.299349 Eh
Thermal correction to Gibbs Free Energy 0.243607 Eh
Sum of electronic and zero-point Energies -505.400642 Eh
Sum of electronic and thermal Energies -505.386330 Eh
Sum of electronic and thermal Enthalpies -505.385386 Eh
Sum of electronic and thermal Free Energies -505.441127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0620 -0.6771 1.3728 1.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6639 -74.2120 -77.3050 0.8914 -1.7480 0.6531

Report data Creative Commons License
This HTML file Creative Commons License