GENERAL INFO

Title: 000118097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -581.781855351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6647 1.0982 -2.4539 3.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8636 -85.1526 -89.6121 -3.0926 3.0306 1.1014

JOB |

Energies

Energy Value Units
SCF Done: -581.781879666 Eh
Zero-point correction 0.294468 Eh
Thermal correction to Energy 0.310408 Eh
Thermal correction to Enthalpy 0.311352 Eh
Thermal correction to Gibbs Free Energy 0.251717 Eh
Sum of electronic and zero-point Energies -581.487411 Eh
Sum of electronic and thermal Energies -581.471472 Eh
Sum of electronic and thermal Enthalpies -581.470528 Eh
Sum of electronic and thermal Free Energies -581.530162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6963 -1.1624 -2.4023 3.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6426 -85.3856 -89.5108 -2.9383 -2.8910 -1.3361

Report data Creative Commons License
This HTML file Creative Commons License