GENERAL INFO

Title: 000093186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59461
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: -466.398346502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3940 0.0393 1.8159 1.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3169 -65.0235 -73.1057 0.0567 -4.0899 -2.8374

JOB |

Energies

Energy Value Units
SCF Done: -466.398339265 Eh
Zero-point correction 0.254964 Eh
Thermal correction to Energy 0.268658 Eh
Thermal correction to Enthalpy 0.269602 Eh
Thermal correction to Gibbs Free Energy 0.214372 Eh
Sum of electronic and zero-point Energies -466.143375 Eh
Sum of electronic and thermal Energies -466.129681 Eh
Sum of electronic and thermal Enthalpies -466.128737 Eh
Sum of electronic and thermal Free Energies -466.183967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3578 -0.0181 1.8236 1.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5660 -64.8606 -73.0562 0.0712 -3.9296 -2.6007

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