GENERAL INFO

Title: 000226412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O
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: -695.990487915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4971 -3.1892 -0.6859 4.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7458 -103.5872 -104.1824 -12.3443 -3.4786 -0.8310

JOB |

Energies

Energy Value Units
SCF Done: -695.990502066 Eh
Zero-point correction 0.311403 Eh
Thermal correction to Energy 0.329601 Eh
Thermal correction to Enthalpy 0.330545 Eh
Thermal correction to Gibbs Free Energy 0.266303 Eh
Sum of electronic and zero-point Energies -695.679099 Eh
Sum of electronic and thermal Energies -695.660901 Eh
Sum of electronic and thermal Enthalpies -695.659957 Eh
Sum of electronic and thermal Free Energies -695.724199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4672 3.2070 0.7120 4.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8021 -102.7959 -104.6276 12.3476 2.5139 -2.0043

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