GENERAL INFO

Title: 000019801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.420999931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7474 1.2550 -1.2443 5.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5248 -70.6717 -66.5800 -6.3727 6.4504 0.2330

JOB |

Energies

Energy Value Units
SCF Done: -466.420916389 Eh
Zero-point correction 0.255016 Eh
Thermal correction to Energy 0.269247 Eh
Thermal correction to Enthalpy 0.270191 Eh
Thermal correction to Gibbs Free Energy 0.210952 Eh
Sum of electronic and zero-point Energies -466.165900 Eh
Sum of electronic and thermal Energies -466.151669 Eh
Sum of electronic and thermal Enthalpies -466.150725 Eh
Sum of electronic and thermal Free Energies -466.209965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7360 0.8940 1.5600 5.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2848 -70.2863 -67.1027 4.6728 8.5065 -1.2583

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