GENERAL INFO

Title: 000068568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -964.005359201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7111 0.7554 2.2118 2.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4496 -121.5794 -132.2996 15.2461 -1.8778 2.7954

JOB |

Energies

Energy Value Units
SCF Done: -964.005407915 Eh
Zero-point correction 0.410651 Eh
Thermal correction to Energy 0.431308 Eh
Thermal correction to Enthalpy 0.432252 Eh
Thermal correction to Gibbs Free Energy 0.363006 Eh
Sum of electronic and zero-point Energies -963.594757 Eh
Sum of electronic and thermal Energies -963.574100 Eh
Sum of electronic and thermal Enthalpies -963.573156 Eh
Sum of electronic and thermal Free Energies -963.642402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7064 0.8022 -2.1988 2.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0062 -122.5147 -132.2552 -15.5377 -1.4739 -2.9057

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