GENERAL INFO

Title: 000231000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O3
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: -925.955270925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2919 2.4721 -2.1140 3.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7585 -127.8007 -124.8204 -13.7953 6.1474 -4.1400

JOB |

Energies

Energy Value Units
SCF Done: -925.955260146 Eh
Zero-point correction 0.399614 Eh
Thermal correction to Energy 0.423343 Eh
Thermal correction to Enthalpy 0.424287 Eh
Thermal correction to Gibbs Free Energy 0.338468 Eh
Sum of electronic and zero-point Energies -925.555646 Eh
Sum of electronic and thermal Energies -925.531917 Eh
Sum of electronic and thermal Enthalpies -925.530973 Eh
Sum of electronic and thermal Free Energies -925.616792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3388 0.9262 -3.0831 3.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4087 -131.4035 -122.4239 -7.4757 13.3360 0.3772

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