GENERAL INFO

Title: 000230765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140536
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: -502.288005762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2686 0.2777 -2.2066 2.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3235 -70.6900 -65.7645 0.3634 -0.2102 1.7519

JOB |

Energies

Energy Value Units
SCF Done: -502.288017578 Eh
Zero-point correction 0.235240 Eh
Thermal correction to Energy 0.246905 Eh
Thermal correction to Enthalpy 0.247849 Eh
Thermal correction to Gibbs Free Energy 0.196928 Eh
Sum of electronic and zero-point Energies -502.052778 Eh
Sum of electronic and thermal Energies -502.041112 Eh
Sum of electronic and thermal Enthalpies -502.040168 Eh
Sum of electronic and thermal Free Energies -502.091090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2680 -0.0639 2.2237 2.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1821 -70.2605 -66.1656 -0.5038 0.4156 2.2027

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