GENERAL INFO

Title: 000010975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6230
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: -466.405515094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2794 0.0555 1.8074 1.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3471 -64.3436 -73.8895 -0.6600 8.0198 -1.4319

JOB |

Energies

Energy Value Units
SCF Done: -466.405508738 Eh
Zero-point correction 0.254421 Eh
Thermal correction to Energy 0.268224 Eh
Thermal correction to Enthalpy 0.269169 Eh
Thermal correction to Gibbs Free Energy 0.213880 Eh
Sum of electronic and zero-point Energies -466.151088 Eh
Sum of electronic and thermal Energies -466.137284 Eh
Sum of electronic and thermal Enthalpies -466.136340 Eh
Sum of electronic and thermal Free Energies -466.191628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2974 0.1401 1.7998 1.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2881 -64.5001 -73.9012 -0.2416 7.7389 -1.9790

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