GENERAL INFO

Title: 000061275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.208996073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1911 1.8175 -0.9063 2.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4323 -69.0691 -67.4390 2.2220 0.6187 1.3174

JOB |

Energies

Energy Value Units
SCF Done: -465.208995375 Eh
Zero-point correction 0.233309 Eh
Thermal correction to Energy 0.245898 Eh
Thermal correction to Enthalpy 0.246842 Eh
Thermal correction to Gibbs Free Energy 0.194165 Eh
Sum of electronic and zero-point Energies -464.975687 Eh
Sum of electronic and thermal Energies -464.963097 Eh
Sum of electronic and thermal Enthalpies -464.962153 Eh
Sum of electronic and thermal Free Energies -465.014830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1905 -1.7996 0.9416 2.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4700 -69.1389 -67.5136 -2.2139 -0.7057 1.4671

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