GENERAL INFO

Title: 000216432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126510
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: -618.662073792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3427 -2.7338 1.6598 3.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9777 -89.6247 -92.7085 -13.4725 8.0933 0.9557

JOB |

Energies

Energy Value Units
SCF Done: -618.662052393 Eh
Zero-point correction 0.278332 Eh
Thermal correction to Energy 0.294674 Eh
Thermal correction to Enthalpy 0.295618 Eh
Thermal correction to Gibbs Free Energy 0.232426 Eh
Sum of electronic and zero-point Energies -618.383720 Eh
Sum of electronic and thermal Energies -618.367378 Eh
Sum of electronic and thermal Enthalpies -618.366434 Eh
Sum of electronic and thermal Free Energies -618.429627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2877 3.2381 -0.0078 3.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0310 -91.8815 -91.0996 16.2223 0.0916 0.8228

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