GENERAL INFO

Title: 000228672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O3
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: -966.418162276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5533 -0.3197 0.6129 0.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4389 -127.1921 -138.2511 5.1131 2.9662 1.8674

JOB |

Energies

Energy Value Units
SCF Done: -966.418063523 Eh
Zero-point correction 0.448741 Eh
Thermal correction to Energy 0.474460 Eh
Thermal correction to Enthalpy 0.475404 Eh
Thermal correction to Gibbs Free Energy 0.390323 Eh
Sum of electronic and zero-point Energies -965.969322 Eh
Sum of electronic and thermal Energies -965.943603 Eh
Sum of electronic and thermal Enthalpies -965.942659 Eh
Sum of electronic and thermal Free Energies -966.027740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5357 -0.2769 0.6485 0.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4266 -127.9145 -138.5969 5.4624 2.0575 -0.0583

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