GENERAL INFO

Title: 000260966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O
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: -621.069090386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1707 -0.2162 1.2087 1.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4859 -93.7380 -85.6473 -3.7522 -5.5426 2.7961

JOB |

Energies

Energy Value Units
SCF Done: -621.069094686 Eh
Zero-point correction 0.323561 Eh
Thermal correction to Energy 0.340276 Eh
Thermal correction to Enthalpy 0.341220 Eh
Thermal correction to Gibbs Free Energy 0.277994 Eh
Sum of electronic and zero-point Energies -620.745534 Eh
Sum of electronic and thermal Energies -620.728818 Eh
Sum of electronic and thermal Enthalpies -620.727874 Eh
Sum of electronic and thermal Free Energies -620.791101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1850 0.2077 -1.2081 1.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5798 -93.7615 -85.4841 3.7390 5.6033 2.7947

Report data Creative Commons License
This HTML file Creative Commons License