GENERAL INFO

Title: 000081263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 1
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: -467.610648708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3750 0.3415 -1.7486 1.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2780 -69.4867 -70.6225 2.3143 -6.3931 5.5465

JOB |

Energies

Energy Value Units
SCF Done: -467.610647188 Eh
Zero-point correction 0.278145 Eh
Thermal correction to Energy 0.292696 Eh
Thermal correction to Enthalpy 0.293641 Eh
Thermal correction to Gibbs Free Energy 0.235507 Eh
Sum of electronic and zero-point Energies -467.332502 Eh
Sum of electronic and thermal Energies -467.317951 Eh
Sum of electronic and thermal Enthalpies -467.317007 Eh
Sum of electronic and thermal Free Energies -467.375140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3889 -0.3354 1.7468 1.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2451 -69.4397 -70.8075 -2.2391 6.2597 5.5270

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