GENERAL INFO

Title: 000226716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O
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: -814.944795662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6875 -1.4663 0.3515 3.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5795 -116.5389 -124.7581 -5.9066 1.2357 -0.0760

JOB |

Energies

Energy Value Units
SCF Done: -814.944755983 Eh
Zero-point correction 0.419474 Eh
Thermal correction to Energy 0.441381 Eh
Thermal correction to Enthalpy 0.442325 Eh
Thermal correction to Gibbs Free Energy 0.369599 Eh
Sum of electronic and zero-point Energies -814.525282 Eh
Sum of electronic and thermal Energies -814.503375 Eh
Sum of electronic and thermal Enthalpies -814.502431 Eh
Sum of electronic and thermal Free Energies -814.575157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6428 -1.6021 -0.1656 3.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0106 -116.6674 -124.7021 6.0259 0.8862 -0.9532

Report data Creative Commons License
This HTML file Creative Commons License