GENERAL INFO

Title: 000070249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47268
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: -467.605876429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4649 -1.7505 -0.0949 2.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0077 -69.8100 -71.6973 6.5395 0.4084 0.0929

JOB |

Energies

Energy Value Units
SCF Done: -467.605882632 Eh
Zero-point correction 0.277851 Eh
Thermal correction to Energy 0.292746 Eh
Thermal correction to Enthalpy 0.293690 Eh
Thermal correction to Gibbs Free Energy 0.233822 Eh
Sum of electronic and zero-point Energies -467.328032 Eh
Sum of electronic and thermal Energies -467.313137 Eh
Sum of electronic and thermal Enthalpies -467.312193 Eh
Sum of electronic and thermal Free Energies -467.372060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4570 1.7596 0.0137 2.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2992 -69.9169 -71.6995 -6.8202 -0.0707 0.0979

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