GENERAL INFO

Title: 000255701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O2
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: -891.276417280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7108 -1.2701 -0.2454 3.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7848 -128.8330 -126.7791 3.7807 -15.0319 -0.2347

JOB |

Energies

Energy Value Units
SCF Done: -891.276436756 Eh
Zero-point correction 0.452822 Eh
Thermal correction to Energy 0.472993 Eh
Thermal correction to Enthalpy 0.473937 Eh
Thermal correction to Gibbs Free Energy 0.405957 Eh
Sum of electronic and zero-point Energies -890.823614 Eh
Sum of electronic and thermal Energies -890.803444 Eh
Sum of electronic and thermal Enthalpies -890.802499 Eh
Sum of electronic and thermal Free Energies -890.870480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6978 1.3102 0.2328 3.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3065 -128.7831 -126.6883 -3.4054 14.9745 -0.4112

Report data Creative Commons License
This HTML file Creative Commons License