GENERAL INFO

Title: 000011302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 O 2
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: -891.270564832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5640 1.3645 3.0415 4.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8531 -128.7159 -131.6649 -7.3766 4.0815 -2.7377

JOB |

Energies

Energy Value Units
SCF Done: -891.270564409 Eh
Zero-point correction 0.452762 Eh
Thermal correction to Energy 0.472660 Eh
Thermal correction to Enthalpy 0.473604 Eh
Thermal correction to Gibbs Free Energy 0.406644 Eh
Sum of electronic and zero-point Energies -890.817803 Eh
Sum of electronic and thermal Energies -890.797904 Eh
Sum of electronic and thermal Enthalpies -890.796960 Eh
Sum of electronic and thermal Free Energies -890.863920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5477 1.3786 3.0488 4.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1344 -128.6795 -131.8328 -7.2462 4.4547 -2.7355

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