GENERAL INFO

Title: 000141069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73647
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: -891.256281772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2348 -1.7228 1.2147 6.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7189 -126.9514 -128.6087 -10.1048 6.1656 -3.0687

JOB |

Energies

Energy Value Units
SCF Done: -891.256417203 Eh
Zero-point correction 0.446133 Eh
Thermal correction to Energy 0.470529 Eh
Thermal correction to Enthalpy 0.471473 Eh
Thermal correction to Gibbs Free Energy 0.387939 Eh
Sum of electronic and zero-point Energies -890.810284 Eh
Sum of electronic and thermal Energies -890.785888 Eh
Sum of electronic and thermal Enthalpies -890.784944 Eh
Sum of electronic and thermal Free Energies -890.868479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2344 2.1044 0.1264 6.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3793 -124.5966 -130.9510 -12.5529 -0.8555 0.0640

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