GENERAL INFO

Title: 000057902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -890.077741222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5407 -2.3062 -0.6204 2.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3670 -130.5124 -129.2613 7.8481 -1.4373 -0.1203

JOB |

Energies

Energy Value Units
SCF Done: -890.077716212 Eh
Zero-point correction 0.422171 Eh
Thermal correction to Energy 0.446593 Eh
Thermal correction to Enthalpy 0.447538 Eh
Thermal correction to Gibbs Free Energy 0.366172 Eh
Sum of electronic and zero-point Energies -889.655545 Eh
Sum of electronic and thermal Energies -889.631123 Eh
Sum of electronic and thermal Enthalpies -889.630179 Eh
Sum of electronic and thermal Free Energies -889.711545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4559 2.3470 -0.6725 2.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8515 -131.1637 -129.4071 7.2184 1.1808 0.4041

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