GENERAL INFO

Title: 000010576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7518
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: -890.074908209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9312 -1.3498 -1.3235 6.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3774 -125.3973 -126.5971 -6.4665 12.9077 0.5235

JOB |

Energies

Energy Value Units
SCF Done: -890.074892757 Eh
Zero-point correction 0.429591 Eh
Thermal correction to Energy 0.449202 Eh
Thermal correction to Enthalpy 0.450146 Eh
Thermal correction to Gibbs Free Energy 0.383575 Eh
Sum of electronic and zero-point Energies -889.645302 Eh
Sum of electronic and thermal Energies -889.625691 Eh
Sum of electronic and thermal Enthalpies -889.624747 Eh
Sum of electronic and thermal Free Energies -889.691318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9294 1.3438 1.3377 6.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5769 -125.3837 -126.7348 6.3991 -13.2947 0.5813

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