GENERAL INFO

Title: 000068578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43387
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: -964.006415208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3028 0.5118 -0.1361 0.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5160 -126.1048 -132.9985 -14.6552 -13.8861 -3.9087

JOB |

Energies

Energy Value Units
SCF Done: -964.006428789 Eh
Zero-point correction 0.410365 Eh
Thermal correction to Energy 0.431394 Eh
Thermal correction to Enthalpy 0.432339 Eh
Thermal correction to Gibbs Free Energy 0.361847 Eh
Sum of electronic and zero-point Energies -963.596064 Eh
Sum of electronic and thermal Energies -963.575034 Eh
Sum of electronic and thermal Enthalpies -963.574090 Eh
Sum of electronic and thermal Free Energies -963.644582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3122 0.5085 -0.1260 0.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6110 -125.5520 -133.4645 -14.5969 -13.8955 -3.8486

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