GENERAL INFO

Title: 000232989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135734
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: -891.278445231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8592 0.6546 -0.1779 3.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5887 -129.8424 -126.6190 8.4343 14.8026 -1.6631

JOB |

Energies

Energy Value Units
SCF Done: -891.278399105 Eh
Zero-point correction 0.452354 Eh
Thermal correction to Energy 0.472639 Eh
Thermal correction to Enthalpy 0.473583 Eh
Thermal correction to Gibbs Free Energy 0.405183 Eh
Sum of electronic and zero-point Energies -890.826045 Eh
Sum of electronic and thermal Energies -890.805760 Eh
Sum of electronic and thermal Enthalpies -890.804816 Eh
Sum of electronic and thermal Free Energies -890.873216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8655 0.6236 0.1516 3.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9648 -129.9345 -126.4685 -8.5949 14.6993 1.7602

Report data Creative Commons License
This HTML file Creative Commons License