GENERAL INFO

Title: 000104796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94349
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: -964.017127758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3287 1.0142 -1.8919 6.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2054 -132.2838 -133.9870 -1.6026 5.3434 -7.3314

JOB |

Energies

Energy Value Units
SCF Done: -964.017161360 Eh
Zero-point correction 0.410878 Eh
Thermal correction to Energy 0.431178 Eh
Thermal correction to Enthalpy 0.432123 Eh
Thermal correction to Gibbs Free Energy 0.363940 Eh
Sum of electronic and zero-point Energies -963.606283 Eh
Sum of electronic and thermal Energies -963.585983 Eh
Sum of electronic and thermal Enthalpies -963.585039 Eh
Sum of electronic and thermal Free Energies -963.653221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3284 0.9712 1.9153 6.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1327 -132.1080 -134.2568 1.3966 5.7022 7.3570

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