GENERAL INFO

Title: 000027137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18732
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: -629.172188911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 -0.0812 0.2232 0.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2993 -108.1471 -107.6271 0.4434 -0.6469 -0.3263

JOB |

Energies

Energy Value Units
SCF Done: -629.172149676 Eh
Zero-point correction 0.462726 Eh
Thermal correction to Energy 0.484103 Eh
Thermal correction to Enthalpy 0.485047 Eh
Thermal correction to Gibbs Free Energy 0.415548 Eh
Sum of electronic and zero-point Energies -628.709424 Eh
Sum of electronic and thermal Energies -628.688047 Eh
Sum of electronic and thermal Enthalpies -628.687102 Eh
Sum of electronic and thermal Free Energies -628.756602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0261 -0.0126 -0.2365 0.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3275 -108.3040 -107.4273 -0.1466 0.7694 -0.0331

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