GENERAL INFO

Title: 000280549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176554
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: -891.289733196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3514 0.6983 0.3548 1.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9081 -132.5981 -124.4852 -12.0374 -0.8141 0.6349

JOB |

Energies

Energy Value Units
SCF Done: -891.289693128 Eh
Zero-point correction 0.446889 Eh
Thermal correction to Energy 0.470860 Eh
Thermal correction to Enthalpy 0.471804 Eh
Thermal correction to Gibbs Free Energy 0.387928 Eh
Sum of electronic and zero-point Energies -890.842804 Eh
Sum of electronic and thermal Energies -890.818834 Eh
Sum of electronic and thermal Enthalpies -890.817889 Eh
Sum of electronic and thermal Free Energies -890.901765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0816 -0.9494 -0.6071 1.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4612 -138.2151 -125.2163 10.2705 2.8908 -2.6894

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