GENERAL INFO

Title: 000114646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94049
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: -390.027634561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.7744 0.0001 0.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2301 -64.1134 -59.0230 0.0004 0.5579 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -390.027647311 Eh
Zero-point correction 0.227208 Eh
Thermal correction to Energy 0.239654 Eh
Thermal correction to Enthalpy 0.240599 Eh
Thermal correction to Gibbs Free Energy 0.186800 Eh
Sum of electronic and zero-point Energies -389.800439 Eh
Sum of electronic and thermal Energies -389.787993 Eh
Sum of electronic and thermal Enthalpies -389.787049 Eh
Sum of electronic and thermal Free Energies -389.840847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7744 0.0000 0.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1516 -64.0977 -59.1006 0.0000 0.7952 -0.0001

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