GENERAL INFO

Title: 000136738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -352.032256022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1505 -0.3868 -0.0527 0.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6117 -57.0935 -57.5196 -1.1663 -0.9222 -1.0393

JOB |

Energies

Energy Value Units
SCF Done: -352.032247796 Eh
Zero-point correction 0.227708 Eh
Thermal correction to Energy 0.237062 Eh
Thermal correction to Enthalpy 0.238006 Eh
Thermal correction to Gibbs Free Energy 0.194245 Eh
Sum of electronic and zero-point Energies -351.804540 Eh
Sum of electronic and thermal Energies -351.795186 Eh
Sum of electronic and thermal Enthalpies -351.794241 Eh
Sum of electronic and thermal Free Energies -351.838003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1268 0.3940 -0.0593 0.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4439 -57.2282 -57.5795 -1.1052 0.8483 1.1184

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