GENERAL INFO

Title: 000292690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180971
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: -925.979123448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0280 -1.6621 -1.5039 2.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1927 -132.4521 -126.8205 4.7521 4.5031 -5.8502

JOB |

Energies

Energy Value Units
SCF Done: -925.979174898 Eh
Zero-point correction 0.397363 Eh
Thermal correction to Energy 0.421265 Eh
Thermal correction to Enthalpy 0.422209 Eh
Thermal correction to Gibbs Free Energy 0.343358 Eh
Sum of electronic and zero-point Energies -925.581812 Eh
Sum of electronic and thermal Energies -925.557910 Eh
Sum of electronic and thermal Enthalpies -925.556966 Eh
Sum of electronic and thermal Free Energies -925.635817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7063 2.1141 1.0558 2.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4646 -136.4347 -123.6908 -1.3111 -3.4905 -4.3332

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