GENERAL INFO

Title: 000016747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12203
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: -540.375896216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3038 -0.4367 1.2037 1.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9156 -70.5239 -76.6140 -0.0415 -2.3061 -1.8002

JOB |

Energies

Energy Value Units
SCF Done: -540.375877731 Eh
Zero-point correction 0.235919 Eh
Thermal correction to Energy 0.250414 Eh
Thermal correction to Enthalpy 0.251358 Eh
Thermal correction to Gibbs Free Energy 0.194399 Eh
Sum of electronic and zero-point Energies -540.139958 Eh
Sum of electronic and thermal Energies -540.125464 Eh
Sum of electronic and thermal Enthalpies -540.124520 Eh
Sum of electronic and thermal Free Energies -540.181479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2763 1.0376 -0.7950 1.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3369 -70.5567 -76.2993 -0.9889 2.5920 1.3008

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