GENERAL INFO

Title: 000016980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32
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: -742.173597886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3068 -0.3212 0.0045 0.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1481 -120.4372 -115.5272 2.8576 -1.0382 0.4300

JOB |

Energies

Energy Value Units
SCF Done: -742.173557891 Eh
Zero-point correction 0.460184 Eh
Thermal correction to Energy 0.483207 Eh
Thermal correction to Enthalpy 0.484151 Eh
Thermal correction to Gibbs Free Energy 0.402927 Eh
Sum of electronic and zero-point Energies -741.713374 Eh
Sum of electronic and thermal Energies -741.690351 Eh
Sum of electronic and thermal Enthalpies -741.689407 Eh
Sum of electronic and thermal Free Energies -741.770631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3047 -0.3233 -0.0008 0.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2522 -120.5394 -115.4717 -2.7948 -0.7813 -0.2143

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