GENERAL INFO

Title: 000012396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30
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: -626.736502079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1277 -0.4012 -0.0690 1.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3162 -103.9580 -102.4060 0.2517 0.2186 -0.0328

JOB |

Energies

Energy Value Units
SCF Done: -626.736570031 Eh
Zero-point correction 0.418067 Eh
Thermal correction to Energy 0.439682 Eh
Thermal correction to Enthalpy 0.440627 Eh
Thermal correction to Gibbs Free Energy 0.364321 Eh
Sum of electronic and zero-point Energies -626.318503 Eh
Sum of electronic and thermal Energies -626.296888 Eh
Sum of electronic and thermal Enthalpies -626.295943 Eh
Sum of electronic and thermal Free Energies -626.372249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1266 0.4095 0.0210 1.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9266 -103.9553 -102.4140 -0.4371 -0.0909 0.1350

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