GENERAL INFO

Title: 000017899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34
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: -629.202809770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 0.1056 -0.0383 0.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2325 -107.3639 -104.9101 0.2137 -0.3185 -0.8733

JOB |

Energies

Energy Value Units
SCF Done: -629.202789561 Eh
Zero-point correction 0.464399 Eh
Thermal correction to Energy 0.486761 Eh
Thermal correction to Enthalpy 0.487705 Eh
Thermal correction to Gibbs Free Energy 0.410044 Eh
Sum of electronic and zero-point Energies -628.738391 Eh
Sum of electronic and thermal Energies -628.716029 Eh
Sum of electronic and thermal Enthalpies -628.715085 Eh
Sum of electronic and thermal Free Energies -628.792745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0134 -0.1068 -0.0349 0.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2351 -107.3038 -104.9648 0.2159 0.3044 0.9494

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