GENERAL INFO

Title: 000078790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49875
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: -390.070714664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2948 0.7208 -0.4117 0.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9607 -62.4063 -63.3529 0.9482 -1.9259 -1.1227

JOB |

Energies

Energy Value Units
SCF Done: -390.070683784 Eh
Zero-point correction 0.230749 Eh
Thermal correction to Energy 0.241577 Eh
Thermal correction to Enthalpy 0.242521 Eh
Thermal correction to Gibbs Free Energy 0.194566 Eh
Sum of electronic and zero-point Energies -389.839934 Eh
Sum of electronic and thermal Energies -389.829107 Eh
Sum of electronic and thermal Enthalpies -389.828163 Eh
Sum of electronic and thermal Free Energies -389.876118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3018 -0.8181 -0.1254 0.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9993 -61.7668 -63.9882 1.6086 1.4499 0.5253

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