GENERAL INFO

Title: 000101963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82386
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: -890.033713188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4675 -0.0891 1.4050 1.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8658 -127.0984 -128.2827 13.0194 -4.7525 2.6006

JOB |

Energies

Energy Value Units
SCF Done: -890.033739199 Eh
Zero-point correction 0.428885 Eh
Thermal correction to Energy 0.449033 Eh
Thermal correction to Enthalpy 0.449977 Eh
Thermal correction to Gibbs Free Energy 0.381720 Eh
Sum of electronic and zero-point Energies -889.604854 Eh
Sum of electronic and thermal Energies -889.584706 Eh
Sum of electronic and thermal Enthalpies -889.583762 Eh
Sum of electronic and thermal Free Energies -889.652019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4307 0.0467 -1.4185 1.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3436 -126.7764 -128.3107 -12.9874 5.4544 2.2283

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