GENERAL INFO

Title: 000228275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O
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: -617.483210850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9541 -1.5579 -0.5128 1.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0338 -82.5577 -93.1843 -12.7933 -8.2055 -4.0444

JOB |

Energies

Energy Value Units
SCF Done: -617.483201164 Eh
Zero-point correction 0.260459 Eh
Thermal correction to Energy 0.274440 Eh
Thermal correction to Enthalpy 0.275384 Eh
Thermal correction to Gibbs Free Energy 0.217597 Eh
Sum of electronic and zero-point Energies -617.222742 Eh
Sum of electronic and thermal Energies -617.208761 Eh
Sum of electronic and thermal Enthalpies -617.207817 Eh
Sum of electronic and thermal Free Energies -617.265604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9411 1.4333 0.8127 1.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3690 -81.6246 -94.2134 10.6791 10.3550 -1.6418

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