GENERAL INFO

Title: 000032796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19343
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: -629.202708955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 -0.1001 0.0358 0.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1336 -107.3568 -104.9918 -0.0602 0.1278 -0.9027

JOB |

Energies

Energy Value Units
SCF Done: -629.202613947 Eh
Zero-point correction 0.463724 Eh
Thermal correction to Energy 0.485503 Eh
Thermal correction to Enthalpy 0.486447 Eh
Thermal correction to Gibbs Free Energy 0.409310 Eh
Sum of electronic and zero-point Energies -628.738890 Eh
Sum of electronic and thermal Energies -628.717111 Eh
Sum of electronic and thermal Enthalpies -628.716167 Eh
Sum of electronic and thermal Free Energies -628.793304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 -0.1036 -0.0236 0.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1355 -107.1082 -105.2359 0.0632 0.1015 1.1580

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