GENERAL INFO

Title: 000141225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 1
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: -616.303286930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9409 -0.9095 -0.1958 2.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8803 -82.6352 -92.5684 -1.4225 -0.0158 -0.1548

JOB |

Energies

Energy Value Units
SCF Done: -616.303281164 Eh
Zero-point correction 0.237960 Eh
Thermal correction to Energy 0.250470 Eh
Thermal correction to Enthalpy 0.251414 Eh
Thermal correction to Gibbs Free Energy 0.199534 Eh
Sum of electronic and zero-point Energies -616.065321 Eh
Sum of electronic and thermal Energies -616.052811 Eh
Sum of electronic and thermal Enthalpies -616.051867 Eh
Sum of electronic and thermal Free Energies -616.103747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9167 0.9614 0.1857 2.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5296 -82.5029 -92.5718 1.5874 -0.1084 -0.1948

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