GENERAL INFO

Title: 000144972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79665
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: -390.036485274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.2796 0.0000 0.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4208 -63.5183 -59.8021 -0.0001 1.0515 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -390.036481771 Eh
Zero-point correction 0.234004 Eh
Thermal correction to Energy 0.243154 Eh
Thermal correction to Enthalpy 0.244098 Eh
Thermal correction to Gibbs Free Energy 0.200641 Eh
Sum of electronic and zero-point Energies -389.802478 Eh
Sum of electronic and thermal Energies -389.793328 Eh
Sum of electronic and thermal Enthalpies -389.792383 Eh
Sum of electronic and thermal Free Energies -389.835840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2796 0.0000 0.0000 0.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5443 -63.4282 -59.7948 0.0000 0.0000 1.0389

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