GENERAL INFO

Title: 000219159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O
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: -616.262267906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4782 -0.3025 0.9008 1.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5024 -83.9919 -84.0482 -0.1704 -3.6747 1.0423

JOB |

Energies

Energy Value Units
SCF Done: -616.262260976 Eh
Zero-point correction 0.237357 Eh
Thermal correction to Energy 0.250572 Eh
Thermal correction to Enthalpy 0.251517 Eh
Thermal correction to Gibbs Free Energy 0.195620 Eh
Sum of electronic and zero-point Energies -616.024904 Eh
Sum of electronic and thermal Energies -616.011689 Eh
Sum of electronic and thermal Enthalpies -616.010744 Eh
Sum of electronic and thermal Free Energies -616.066641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5821 -0.0565 -0.7637 1.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9381 -83.5269 -85.1721 0.9533 -3.0928 -1.0002

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