GENERAL INFO

Title: 000143802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 2
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: -539.170042355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1014 2.8694 0.2462 3.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2718 -68.9057 -75.7443 -8.6855 -0.7056 0.3692

JOB |

Energies

Energy Value Units
SCF Done: -539.170066147 Eh
Zero-point correction 0.217781 Eh
Thermal correction to Energy 0.230265 Eh
Thermal correction to Enthalpy 0.231209 Eh
Thermal correction to Gibbs Free Energy 0.177489 Eh
Sum of electronic and zero-point Energies -538.952285 Eh
Sum of electronic and thermal Energies -538.939801 Eh
Sum of electronic and thermal Enthalpies -538.938857 Eh
Sum of electronic and thermal Free Energies -538.992578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1314 2.8684 0.0087 3.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6464 -69.1800 -75.7568 -7.9087 -0.1234 0.0238

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