GENERAL INFO

Title: 000282453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O
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: -541.368144931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6022 -0.5436 0.0291 0.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4366 -75.9653 -80.8913 -1.9817 1.4178 -0.4178

JOB |

Energies

Energy Value Units
SCF Done: -541.368130210 Eh
Zero-point correction 0.249147 Eh
Thermal correction to Energy 0.261507 Eh
Thermal correction to Enthalpy 0.262451 Eh
Thermal correction to Gibbs Free Energy 0.211308 Eh
Sum of electronic and zero-point Energies -541.118983 Eh
Sum of electronic and thermal Energies -541.106624 Eh
Sum of electronic and thermal Enthalpies -541.105679 Eh
Sum of electronic and thermal Free Energies -541.156822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6340 0.5054 -0.0407 0.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0630 -76.0303 -81.0182 -1.4600 -0.0719 -0.0610

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