GENERAL INFO

Title: 000103784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -540.185063639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0407 3.4780 -0.1450 3.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0064 -81.5455 -79.0182 2.7342 -1.2686 -1.2823

JOB |

Energies

Energy Value Units
SCF Done: -540.185071260 Eh
Zero-point correction 0.225670 Eh
Thermal correction to Energy 0.237671 Eh
Thermal correction to Enthalpy 0.238615 Eh
Thermal correction to Gibbs Free Energy 0.187122 Eh
Sum of electronic and zero-point Energies -539.959401 Eh
Sum of electronic and thermal Energies -539.947400 Eh
Sum of electronic and thermal Enthalpies -539.946456 Eh
Sum of electronic and thermal Free Energies -539.997950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9929 -3.4926 0.1298 3.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7615 -81.6603 -79.1351 2.1719 1.4387 1.6601

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