GENERAL INFO

Title: 000160753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101920
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: -964.036912279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3701 -1.0806 -4.1061 4.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7192 -123.5358 -132.8078 15.4241 0.6768 -0.7779

JOB |

Energies

Energy Value Units
SCF Done: -964.036913196 Eh
Zero-point correction 0.411957 Eh
Thermal correction to Energy 0.432025 Eh
Thermal correction to Enthalpy 0.432969 Eh
Thermal correction to Gibbs Free Energy 0.364652 Eh
Sum of electronic and zero-point Energies -963.624956 Eh
Sum of electronic and thermal Energies -963.604888 Eh
Sum of electronic and thermal Enthalpies -963.603944 Eh
Sum of electronic and thermal Free Energies -963.672261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3775 1.0266 4.1192 4.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3633 -123.8070 -132.9632 -16.2572 -0.4080 -0.5139

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