GENERAL INFO

Title: 000021980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -657.167363733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7730 -0.9359 0.9700 1.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9503 -95.8509 -87.1065 4.7508 -6.3345 6.4103

JOB |

Energies

Energy Value Units
SCF Done: -657.167370103 Eh
Zero-point correction 0.316062 Eh
Thermal correction to Energy 0.333183 Eh
Thermal correction to Enthalpy 0.334127 Eh
Thermal correction to Gibbs Free Energy 0.269061 Eh
Sum of electronic and zero-point Energies -656.851308 Eh
Sum of electronic and thermal Energies -656.834187 Eh
Sum of electronic and thermal Enthalpies -656.833243 Eh
Sum of electronic and thermal Free Energies -656.898309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7393 0.9131 1.0170 1.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7301 -95.4697 -87.7709 4.1378 6.3646 -7.0666

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