GENERAL INFO

Title: 000278122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O
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: -618.642935349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0542 -1.8230 -0.0042 1.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3376 -84.0137 -93.7642 8.7875 -1.4571 0.3938

JOB |

Energies

Energy Value Units
SCF Done: -618.642878805 Eh
Zero-point correction 0.282928 Eh
Thermal correction to Energy 0.296961 Eh
Thermal correction to Enthalpy 0.297905 Eh
Thermal correction to Gibbs Free Energy 0.241942 Eh
Sum of electronic and zero-point Energies -618.359951 Eh
Sum of electronic and thermal Energies -618.345918 Eh
Sum of electronic and thermal Enthalpies -618.344974 Eh
Sum of electronic and thermal Free Energies -618.400937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0208 -1.8103 -0.2212 1.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9602 -84.3830 -93.8673 -8.5578 -2.1540 0.4207

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