GENERAL INFO

Title: 000175741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -965.187367258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0028 0.0410 0.0000 4.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0577 -130.5350 -139.1667 0.0423 -0.0047 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -965.187366170 Eh
Zero-point correction 0.427659 Eh
Thermal correction to Energy 0.448024 Eh
Thermal correction to Enthalpy 0.448968 Eh
Thermal correction to Gibbs Free Energy 0.381076 Eh
Sum of electronic and zero-point Energies -964.759707 Eh
Sum of electronic and thermal Energies -964.739342 Eh
Sum of electronic and thermal Enthalpies -964.738398 Eh
Sum of electronic and thermal Free Energies -964.806290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0029 0.0370 -0.0002 4.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4887 -130.5357 -139.1666 0.0227 0.0000 0.0001

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