GENERAL INFO

Title: 000108993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 O 4
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: -965.452057150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7584 0.1237 0.0068 1.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6839 -142.0078 -127.9733 -1.7520 0.0586 0.8259

JOB |

Energies

Energy Value Units
SCF Done: -965.452053827 Eh
Zero-point correction 0.441208 Eh
Thermal correction to Energy 0.467527 Eh
Thermal correction to Enthalpy 0.468471 Eh
Thermal correction to Gibbs Free Energy 0.378386 Eh
Sum of electronic and zero-point Energies -965.010845 Eh
Sum of electronic and thermal Energies -964.984527 Eh
Sum of electronic and thermal Enthalpies -964.983582 Eh
Sum of electronic and thermal Free Energies -965.073667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7583 0.1246 0.0063 1.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5683 -142.0603 -127.9243 -1.7798 -0.0121 -0.0015

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