GENERAL INFO

Title: 000005498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1039.20481879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3682 0.1702 -0.5382 1.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9718 -129.7293 -142.2920 -9.9750 -6.9499 -6.4343

JOB |

Energies

Energy Value Units
SCF Done: -1039.20467903 Eh
Zero-point correction 0.409045 Eh
Thermal correction to Energy 0.432821 Eh
Thermal correction to Enthalpy 0.433766 Eh
Thermal correction to Gibbs Free Energy 0.353638 Eh
Sum of electronic and zero-point Energies -1038.795634 Eh
Sum of electronic and thermal Energies -1038.771858 Eh
Sum of electronic and thermal Enthalpies -1038.770914 Eh
Sum of electronic and thermal Free Energies -1038.851041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3852 0.0700 -0.5181 1.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2955 -132.8563 -139.6476 -10.8223 -4.5346 -8.7583

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