GENERAL INFO

Title: 000246484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O4
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: -1039.17169476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1624 2.6607 -2.2602 3.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4928 -122.7778 -139.1633 15.7077 0.2652 2.6486

JOB |

Energies

Energy Value Units
SCF Done: -1039.17173087 Eh
Zero-point correction 0.415049 Eh
Thermal correction to Energy 0.436597 Eh
Thermal correction to Enthalpy 0.437541 Eh
Thermal correction to Gibbs Free Energy 0.366025 Eh
Sum of electronic and zero-point Energies -1038.756682 Eh
Sum of electronic and thermal Energies -1038.735134 Eh
Sum of electronic and thermal Enthalpies -1038.734190 Eh
Sum of electronic and thermal Free Energies -1038.805705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1236 2.6396 2.2871 3.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4503 -122.7383 -139.5963 -15.5597 -1.0012 -2.9653

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