GENERAL INFO

Title: 000221476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132812
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: -891.281209472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5563 0.2527 -1.6000 1.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0653 -131.2012 -128.7501 -3.1175 -9.9033 0.5307

JOB |

Energies

Energy Value Units
SCF Done: -891.281200253 Eh
Zero-point correction 0.445185 Eh
Thermal correction to Energy 0.470030 Eh
Thermal correction to Enthalpy 0.470974 Eh
Thermal correction to Gibbs Free Energy 0.385023 Eh
Sum of electronic and zero-point Energies -890.836015 Eh
Sum of electronic and thermal Energies -890.811171 Eh
Sum of electronic and thermal Enthalpies -890.810226 Eh
Sum of electronic and thermal Free Energies -890.896177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5857 -0.1950 -1.5975 1.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3710 -131.2666 -128.2784 -3.1730 10.1426 -0.1294

Report data Creative Commons License
This HTML file Creative Commons License