GENERAL INFO

Title: 000102600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81923
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: -390.075529073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6146 0.5351 0.1949 0.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9754 -59.7899 -64.9234 0.8346 -1.0258 0.7212

JOB |

Energies

Energy Value Units
SCF Done: -390.075495351 Eh
Zero-point correction 0.228866 Eh
Thermal correction to Energy 0.240058 Eh
Thermal correction to Enthalpy 0.241002 Eh
Thermal correction to Gibbs Free Energy 0.192519 Eh
Sum of electronic and zero-point Energies -389.846630 Eh
Sum of electronic and thermal Energies -389.835437 Eh
Sum of electronic and thermal Enthalpies -389.834493 Eh
Sum of electronic and thermal Free Energies -389.882976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5950 -0.5752 -0.1306 0.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0764 -59.7710 -65.0222 -0.9198 1.0983 0.1884

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