GENERAL INFO

Title: 000288636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O2
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: -502.320459457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2696 -2.1256 -0.6292 2.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2832 -74.4238 -63.4717 -3.4274 4.3789 3.4486

JOB |

Energies

Energy Value Units
SCF Done: -502.320463417 Eh
Zero-point correction 0.237486 Eh
Thermal correction to Energy 0.248390 Eh
Thermal correction to Enthalpy 0.249334 Eh
Thermal correction to Gibbs Free Energy 0.201063 Eh
Sum of electronic and zero-point Energies -502.082978 Eh
Sum of electronic and thermal Energies -502.072073 Eh
Sum of electronic and thermal Enthalpies -502.071129 Eh
Sum of electronic and thermal Free Energies -502.119401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3973 -2.1042 -0.6342 2.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8883 -74.7270 -63.4168 -3.4272 4.0867 3.6486

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