GENERAL INFO

Title: 000149403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 2
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: -691.365065814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9740 -0.1067 -0.5028 2.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6232 -80.6963 -94.3743 -0.0333 -2.4677 2.5280

JOB |

Energies

Energy Value Units
SCF Done: -691.365017179 Eh
Zero-point correction 0.241385 Eh
Thermal correction to Energy 0.255416 Eh
Thermal correction to Enthalpy 0.256360 Eh
Thermal correction to Gibbs Free Energy 0.198090 Eh
Sum of electronic and zero-point Energies -691.123632 Eh
Sum of electronic and thermal Energies -691.109601 Eh
Sum of electronic and thermal Enthalpies -691.108657 Eh
Sum of electronic and thermal Free Energies -691.166927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9677 -0.0070 0.5372 2.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7344 -80.3769 -94.9315 -1.5930 -2.5340 -0.7448

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