GENERAL INFO

Title: 000010354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.075793169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4389 -0.7153 0.3472 0.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5571 -62.4414 -63.3557 0.8316 -1.5935 -0.9192

JOB |

Energies

Energy Value Units
SCF Done: -390.075692524 Eh
Zero-point correction 0.230616 Eh
Thermal correction to Energy 0.241596 Eh
Thermal correction to Enthalpy 0.242540 Eh
Thermal correction to Gibbs Free Energy 0.194327 Eh
Sum of electronic and zero-point Energies -389.845076 Eh
Sum of electronic and thermal Energies -389.834096 Eh
Sum of electronic and thermal Enthalpies -389.833152 Eh
Sum of electronic and thermal Free Energies -389.881366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4049 0.7937 -0.1766 0.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4170 -62.1290 -63.7953 -1.1020 1.2750 -0.5188

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