GENERAL INFO

Title: 000055569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37007
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: -390.071232242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4895 -0.5437 0.5516 0.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1628 -62.5882 -63.3260 -1.8645 0.9467 -1.5261

JOB |

Energies

Energy Value Units
SCF Done: -390.071263960 Eh
Zero-point correction 0.230610 Eh
Thermal correction to Energy 0.241444 Eh
Thermal correction to Enthalpy 0.242388 Eh
Thermal correction to Gibbs Free Energy 0.194554 Eh
Sum of electronic and zero-point Energies -389.840654 Eh
Sum of electronic and thermal Energies -389.829820 Eh
Sum of electronic and thermal Enthalpies -389.828876 Eh
Sum of electronic and thermal Free Energies -389.876710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5241 -0.6572 -0.3636 0.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3283 -61.7937 -63.9868 2.0303 0.5216 1.2434

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