GENERAL INFO

Title: 000033607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21741
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: -540.375889763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3152 0.4228 1.1958 1.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9657 -70.5565 -76.5142 0.0863 -2.3925 1.8799

JOB |

Energies

Energy Value Units
SCF Done: -540.375874898 Eh
Zero-point correction 0.235917 Eh
Thermal correction to Energy 0.250413 Eh
Thermal correction to Enthalpy 0.251357 Eh
Thermal correction to Gibbs Free Energy 0.194382 Eh
Sum of electronic and zero-point Energies -540.139958 Eh
Sum of electronic and thermal Energies -540.125462 Eh
Sum of electronic and thermal Enthalpies -540.124518 Eh
Sum of electronic and thermal Free Energies -540.181493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2750 1.0381 -0.7958 1.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3399 -70.5443 -76.3029 0.9922 -2.5988 1.2970

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