GENERAL INFO

Title: 000291111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182116
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: -539.116278628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0831 1.8486 -1.6057 2.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7128 -68.5426 -67.2981 -2.9504 2.1995 0.6494

JOB |

Energies

Energy Value Units
SCF Done: -539.116297352 Eh
Zero-point correction 0.216064 Eh
Thermal correction to Energy 0.228721 Eh
Thermal correction to Enthalpy 0.229665 Eh
Thermal correction to Gibbs Free Energy 0.176914 Eh
Sum of electronic and zero-point Energies -538.900234 Eh
Sum of electronic and thermal Energies -538.887576 Eh
Sum of electronic and thermal Enthalpies -538.886632 Eh
Sum of electronic and thermal Free Energies -538.939383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0898 0.8863 -2.2825 2.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3405 -66.8629 -68.7353 -0.0643 -3.2360 -0.6318

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