GENERAL INFO

Title: 000024508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -615.315701536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0344 1.8788 -0.0552 2.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7096 -82.2413 -86.8536 3.6370 0.0535 0.1391

JOB |

Energies

Energy Value Units
SCF Done: -615.315694093 Eh
Zero-point correction 0.228548 Eh
Thermal correction to Energy 0.242694 Eh
Thermal correction to Enthalpy 0.243638 Eh
Thermal correction to Gibbs Free Energy 0.184963 Eh
Sum of electronic and zero-point Energies -615.087146 Eh
Sum of electronic and thermal Energies -615.073000 Eh
Sum of electronic and thermal Enthalpies -615.072056 Eh
Sum of electronic and thermal Free Energies -615.130731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0225 -1.8861 0.0133 2.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1546 -82.4126 -86.8458 -3.0606 -0.0551 0.1531

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