GENERAL INFO

Title: 000299752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187827
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: -618.674268371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6820 -3.1020 -0.4579 3.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2076 -93.4395 -92.3060 3.0919 -0.2094 0.7364

JOB |

Energies

Energy Value Units
SCF Done: -618.674271367 Eh
Zero-point correction 0.282551 Eh
Thermal correction to Energy 0.296152 Eh
Thermal correction to Enthalpy 0.297096 Eh
Thermal correction to Gibbs Free Energy 0.239813 Eh
Sum of electronic and zero-point Energies -618.391720 Eh
Sum of electronic and thermal Energies -618.378119 Eh
Sum of electronic and thermal Enthalpies -618.377175 Eh
Sum of electronic and thermal Free Energies -618.434459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6718 3.0964 -0.5077 3.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9807 -93.4840 -92.2859 3.7176 0.0859 -0.6976

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