GENERAL INFO

Title: 000234227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2
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: -539.199319662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1466 -0.0431 -0.0444 0.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2218 -69.5336 -72.3595 -4.7864 -4.3499 0.9474

JOB |

Energies

Energy Value Units
SCF Done: -539.199357773 Eh
Zero-point correction 0.216285 Eh
Thermal correction to Energy 0.228134 Eh
Thermal correction to Enthalpy 0.229078 Eh
Thermal correction to Gibbs Free Energy 0.178903 Eh
Sum of electronic and zero-point Energies -538.983072 Eh
Sum of electronic and thermal Energies -538.971224 Eh
Sum of electronic and thermal Enthalpies -538.970280 Eh
Sum of electronic and thermal Free Energies -539.020454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1474 -0.0485 -0.0348 0.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3611 -72.2373 -69.4550 4.6744 4.3828 1.2827

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