GENERAL INFO

Title: 000061771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44716
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: -466.452024369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1036 2.8544 -1.9309 3.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2081 -76.1800 -70.6351 2.0722 -1.8653 5.5356

JOB |

Energies

Energy Value Units
SCF Done: -466.452031548 Eh
Zero-point correction 0.259089 Eh
Thermal correction to Energy 0.271334 Eh
Thermal correction to Enthalpy 0.272278 Eh
Thermal correction to Gibbs Free Energy 0.220397 Eh
Sum of electronic and zero-point Energies -466.192943 Eh
Sum of electronic and thermal Energies -466.180698 Eh
Sum of electronic and thermal Enthalpies -466.179753 Eh
Sum of electronic and thermal Free Energies -466.231634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0148 2.8244 1.9772 3.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4229 -76.1864 -70.6996 -2.5279 -2.2270 -5.6131

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