GENERAL INFO

Title: 000262806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O3
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: -656.003248936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1427 1.8535 1.8048 2.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1518 -87.9300 -94.2311 -4.1057 -5.6878 -0.9654

JOB |

Energies

Energy Value Units
SCF Done: -656.003099716 Eh
Zero-point correction 0.291585 Eh
Thermal correction to Energy 0.308628 Eh
Thermal correction to Enthalpy 0.309572 Eh
Thermal correction to Gibbs Free Energy 0.245393 Eh
Sum of electronic and zero-point Energies -655.711515 Eh
Sum of electronic and thermal Energies -655.694472 Eh
Sum of electronic and thermal Enthalpies -655.693528 Eh
Sum of electronic and thermal Free Energies -655.757707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1544 1.9906 -1.6521 2.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8024 -86.0577 -93.2378 5.7506 -6.0984 -0.0017

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