GENERAL INFO

Title: 000297011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189279
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: -618.677235758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5991 0.6332 0.6233 1.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6162 -84.6391 -94.0845 -1.7544 0.3848 -0.9351

JOB |

Energies

Energy Value Units
SCF Done: -618.677208326 Eh
Zero-point correction 0.278316 Eh
Thermal correction to Energy 0.294140 Eh
Thermal correction to Enthalpy 0.295084 Eh
Thermal correction to Gibbs Free Energy 0.236272 Eh
Sum of electronic and zero-point Energies -618.398893 Eh
Sum of electronic and thermal Energies -618.383069 Eh
Sum of electronic and thermal Enthalpies -618.382125 Eh
Sum of electronic and thermal Free Energies -618.440936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5577 0.6590 0.6345 1.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6787 -84.6623 -93.9210 -1.8237 -0.4770 -1.1321

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