GENERAL INFO

Title: 000231615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139914
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: -618.676001043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1242 2.6209 -2.2536 3.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5590 -93.8394 -91.2718 4.6512 -4.9319 9.5692

JOB |

Energies

Energy Value Units
SCF Done: -618.676039203 Eh
Zero-point correction 0.283806 Eh
Thermal correction to Energy 0.297731 Eh
Thermal correction to Enthalpy 0.298675 Eh
Thermal correction to Gibbs Free Energy 0.240862 Eh
Sum of electronic and zero-point Energies -618.392234 Eh
Sum of electronic and thermal Energies -618.378308 Eh
Sum of electronic and thermal Enthalpies -618.377364 Eh
Sum of electronic and thermal Free Energies -618.435177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1106 2.4195 2.4693 3.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6421 -92.2382 -92.9696 -3.8958 -4.9952 -9.6951

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