GENERAL INFO

Title: 000190635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 3
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: -694.045058645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0231 0.2514 -0.0334 6.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6252 -85.4250 -94.3805 10.3834 15.4371 -2.5510

JOB |

Energies

Energy Value Units
SCF Done: -694.045032996 Eh
Zero-point correction 0.297990 Eh
Thermal correction to Energy 0.314880 Eh
Thermal correction to Enthalpy 0.315824 Eh
Thermal correction to Gibbs Free Energy 0.251474 Eh
Sum of electronic and zero-point Energies -693.747043 Eh
Sum of electronic and thermal Energies -693.730153 Eh
Sum of electronic and thermal Enthalpies -693.729209 Eh
Sum of electronic and thermal Free Energies -693.793559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0216 0.2956 0.0606 6.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5544 -84.8651 -95.2700 7.2416 17.6424 -0.6502

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