GENERAL INFO

Title: 000020414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14877
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: -629.185194330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1502 0.0136 -0.1534 0.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6459 -107.6511 -108.2074 -0.0734 0.1021 -0.2476

JOB |

Energies

Energy Value Units
SCF Done: -629.185084826 Eh
Zero-point correction 0.461781 Eh
Thermal correction to Energy 0.483598 Eh
Thermal correction to Enthalpy 0.484542 Eh
Thermal correction to Gibbs Free Energy 0.412725 Eh
Sum of electronic and zero-point Energies -628.723304 Eh
Sum of electronic and thermal Energies -628.701487 Eh
Sum of electronic and thermal Enthalpies -628.700543 Eh
Sum of electronic and thermal Free Energies -628.772360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1504 0.0722 -0.1351 0.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6412 -107.5638 -108.2931 -0.1047 0.0755 -0.0015

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