GENERAL INFO

Title: 000075425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18
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: -391.241350679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0843 0.1535 -0.0122 0.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7054 -60.6945 -64.2198 -4.3019 0.8693 -0.7113

JOB |

Energies

Energy Value Units
SCF Done: -391.241371591 Eh
Zero-point correction 0.251109 Eh
Thermal correction to Energy 0.264630 Eh
Thermal correction to Enthalpy 0.265574 Eh
Thermal correction to Gibbs Free Energy 0.209026 Eh
Sum of electronic and zero-point Energies -390.990262 Eh
Sum of electronic and thermal Energies -390.976742 Eh
Sum of electronic and thermal Enthalpies -390.975798 Eh
Sum of electronic and thermal Free Energies -391.032346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0810 -0.1553 -0.0124 0.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5431 -60.9064 -64.2145 -4.3648 -0.8974 0.7046

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