GENERAL INFO

Title: 000257409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161875
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: -966.403000759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0324 -1.2579 4.3308 4.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8056 -135.1392 -127.0115 -9.3259 -4.4590 4.6296

JOB |

Energies

Energy Value Units
SCF Done: -966.403021823 Eh
Zero-point correction 0.457105 Eh
Thermal correction to Energy 0.478116 Eh
Thermal correction to Enthalpy 0.479060 Eh
Thermal correction to Gibbs Free Energy 0.409681 Eh
Sum of electronic and zero-point Energies -965.945917 Eh
Sum of electronic and thermal Energies -965.924906 Eh
Sum of electronic and thermal Enthalpies -965.923962 Eh
Sum of electronic and thermal Free Energies -965.993341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0253 1.1261 4.3702 4.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6457 -135.1377 -127.5211 -10.0338 4.8092 -4.5981

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