GENERAL INFO

Title: 000117857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 O 3
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: -966.354335419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6114 -1.7168 2.5678 3.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4770 -133.7630 -136.9530 7.4350 -5.5024 5.5134

JOB |

Energies

Energy Value Units
SCF Done: -966.354214207 Eh
Zero-point correction 0.446652 Eh
Thermal correction to Energy 0.471257 Eh
Thermal correction to Enthalpy 0.472201 Eh
Thermal correction to Gibbs Free Energy 0.391562 Eh
Sum of electronic and zero-point Energies -965.907563 Eh
Sum of electronic and thermal Energies -965.882957 Eh
Sum of electronic and thermal Enthalpies -965.882013 Eh
Sum of electronic and thermal Free Energies -965.962652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9408 -1.2951 -2.7118 3.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0704 -130.6694 -136.8913 -6.9903 -7.4004 -3.3751

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