GENERAL INFO

Title: 000182070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105763
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: -539.129804638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4376 0.1949 -0.1221 0.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9881 -86.2498 -67.2162 5.5159 -0.6522 4.5534

JOB |

Energies

Energy Value Units
SCF Done: -539.129765056 Eh
Zero-point correction 0.215622 Eh
Thermal correction to Energy 0.228202 Eh
Thermal correction to Enthalpy 0.229146 Eh
Thermal correction to Gibbs Free Energy 0.177468 Eh
Sum of electronic and zero-point Energies -538.914144 Eh
Sum of electronic and thermal Energies -538.901563 Eh
Sum of electronic and thermal Enthalpies -538.900619 Eh
Sum of electronic and thermal Free Energies -538.952297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3654 -0.2705 0.1936 0.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7098 -82.0623 -67.7126 -9.2499 2.0568 4.7605

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