GENERAL INFO

Title: 000138059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20
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: -430.522318693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0954 0.2209 0.5250 0.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0975 -72.3327 -70.0485 0.9095 -0.1410 -0.4370

JOB |

Energies

Energy Value Units
SCF Done: -430.522300925 Eh
Zero-point correction 0.284814 Eh
Thermal correction to Energy 0.296129 Eh
Thermal correction to Enthalpy 0.297073 Eh
Thermal correction to Gibbs Free Energy 0.249091 Eh
Sum of electronic and zero-point Energies -430.237487 Eh
Sum of electronic and thermal Energies -430.226172 Eh
Sum of electronic and thermal Enthalpies -430.225228 Eh
Sum of electronic and thermal Free Energies -430.273210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1113 0.2269 -0.5191 0.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0063 -72.4592 -70.0319 -0.7169 -0.1823 0.3990

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