GENERAL INFO

Title: 000236090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2
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: -654.590995741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5023 2.1547 0.7461 2.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2929 -91.3116 -91.0727 0.1010 2.2257 -0.7823

JOB |

Energies

Energy Value Units
SCF Done: -654.591000828 Eh
Zero-point correction 0.258206 Eh
Thermal correction to Energy 0.271883 Eh
Thermal correction to Enthalpy 0.272827 Eh
Thermal correction to Gibbs Free Energy 0.214456 Eh
Sum of electronic and zero-point Energies -654.332795 Eh
Sum of electronic and thermal Energies -654.319118 Eh
Sum of electronic and thermal Enthalpies -654.318174 Eh
Sum of electronic and thermal Free Energies -654.376545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5875 -2.2543 0.1538 2.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0780 -91.6457 -90.7297 0.0982 -1.8543 0.5424

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