GENERAL INFO

Title: 000170609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -617.937995246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5036 0.8241 1.3151 2.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7625 -87.8291 -79.7951 5.9610 -7.9074 -0.0969

JOB |

Energies

Energy Value Units
SCF Done: -617.938010537 Eh
Zero-point correction 0.287054 Eh
Thermal correction to Energy 0.303885 Eh
Thermal correction to Enthalpy 0.304829 Eh
Thermal correction to Gibbs Free Energy 0.239116 Eh
Sum of electronic and zero-point Energies -617.650957 Eh
Sum of electronic and thermal Energies -617.634126 Eh
Sum of electronic and thermal Enthalpies -617.633182 Eh
Sum of electronic and thermal Free Energies -617.698895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5006 -0.7476 1.3632 2.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8699 -87.8259 -79.9028 6.3348 7.6488 0.5982

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