GENERAL INFO

Title: 000071704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.409875010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7540 -0.0523 0.0387 2.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9817 -72.7853 -73.4135 5.6408 0.1745 0.5621

JOB |

Energies

Energy Value Units
SCF Done: -540.409909515 Eh
Zero-point correction 0.241009 Eh
Thermal correction to Energy 0.253553 Eh
Thermal correction to Enthalpy 0.254498 Eh
Thermal correction to Gibbs Free Energy 0.201562 Eh
Sum of electronic and zero-point Energies -540.168901 Eh
Sum of electronic and thermal Energies -540.156356 Eh
Sum of electronic and thermal Enthalpies -540.155412 Eh
Sum of electronic and thermal Free Energies -540.208347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7467 -0.1600 0.1377 2.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7974 -73.5670 -72.8892 5.4837 1.6059 0.8176

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