GENERAL INFO

Title: 000220358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O3
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: -965.205709946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5961 2.0582 -0.4104 2.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2510 -140.3907 -127.3950 -17.0485 1.2051 -4.9911

JOB |

Energies

Energy Value Units
SCF Done: -965.205692278 Eh
Zero-point correction 0.431104 Eh
Thermal correction to Energy 0.453572 Eh
Thermal correction to Enthalpy 0.454516 Eh
Thermal correction to Gibbs Free Energy 0.381347 Eh
Sum of electronic and zero-point Energies -964.774588 Eh
Sum of electronic and thermal Energies -964.752120 Eh
Sum of electronic and thermal Enthalpies -964.751176 Eh
Sum of electronic and thermal Free Energies -964.824345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5819 -1.9428 -0.8032 2.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3842 -142.0975 -125.9301 -16.3782 -3.3818 2.5526

Report data Creative Commons License
This HTML file Creative Commons License