GENERAL INFO

Title: 000293193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O
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: -540.114699423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3377 1.9379 0.0258 1.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4975 -69.0252 -81.3359 -7.3925 -0.2465 0.5631

JOB |

Energies

Energy Value Units
SCF Done: -540.114692123 Eh
Zero-point correction 0.224567 Eh
Thermal correction to Energy 0.236903 Eh
Thermal correction to Enthalpy 0.237847 Eh
Thermal correction to Gibbs Free Energy 0.185013 Eh
Sum of electronic and zero-point Energies -539.890126 Eh
Sum of electronic and thermal Energies -539.877789 Eh
Sum of electronic and thermal Enthalpies -539.876845 Eh
Sum of electronic and thermal Free Energies -539.929679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3265 -1.9385 -0.0772 1.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4005 -69.4512 -81.3138 7.3895 0.1993 0.7073

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