GENERAL INFO

Title: 000128555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66037
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: -964.018517019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0874 2.8662 0.1903 2.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1344 -139.8834 -134.2278 -22.1528 -3.8296 1.6117

JOB |

Energies

Energy Value Units
SCF Done: -964.018414355 Eh
Zero-point correction 0.404919 Eh
Thermal correction to Energy 0.428288 Eh
Thermal correction to Enthalpy 0.429232 Eh
Thermal correction to Gibbs Free Energy 0.353392 Eh
Sum of electronic and zero-point Energies -963.613495 Eh
Sum of electronic and thermal Energies -963.590127 Eh
Sum of electronic and thermal Enthalpies -963.589183 Eh
Sum of electronic and thermal Free Energies -963.665023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1277 -2.6360 0.2053 2.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4620 -120.1871 -134.7417 24.6707 -0.7450 0.2140

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