GENERAL INFO

Title: 000065765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38288
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: -467.647059536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8945 0.8685 1.1945 1.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8670 -72.1401 -70.6384 1.1261 -2.2388 -2.0061

JOB |

Energies

Energy Value Units
SCF Done: -467.647156440 Eh
Zero-point correction 0.281765 Eh
Thermal correction to Energy 0.294315 Eh
Thermal correction to Enthalpy 0.295259 Eh
Thermal correction to Gibbs Free Energy 0.244093 Eh
Sum of electronic and zero-point Energies -467.365391 Eh
Sum of electronic and thermal Energies -467.352842 Eh
Sum of electronic and thermal Enthalpies -467.351897 Eh
Sum of electronic and thermal Free Energies -467.403063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8970 -0.7606 -1.2638 1.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9523 -71.7846 -70.9748 -1.3666 2.0691 -2.1008

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