GENERAL INFO

Title: 000222601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
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: -730.925023689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7949 -2.0417 0.8981 3.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2754 -91.7259 -99.4581 0.8566 -4.8910 -0.1697

JOB |

Energies

Energy Value Units
SCF Done: -730.925009373 Eh
Zero-point correction 0.282459 Eh
Thermal correction to Energy 0.299873 Eh
Thermal correction to Enthalpy 0.300817 Eh
Thermal correction to Gibbs Free Energy 0.236741 Eh
Sum of electronic and zero-point Energies -730.642551 Eh
Sum of electronic and thermal Energies -730.625137 Eh
Sum of electronic and thermal Enthalpies -730.624192 Eh
Sum of electronic and thermal Free Energies -730.688269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7606 2.1714 -0.6729 3.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3169 -91.9917 -99.5135 -1.6940 4.2349 0.8986

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