GENERAL INFO

Title: 000299549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30
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: -740.960966533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5293 0.3132 0.1301 0.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4220 -112.7833 -119.4835 0.9831 5.8500 -0.2721

JOB |

Energies

Energy Value Units
SCF Done: -740.960921313 Eh
Zero-point correction 0.437784 Eh
Thermal correction to Energy 0.459101 Eh
Thermal correction to Enthalpy 0.460045 Eh
Thermal correction to Gibbs Free Energy 0.384536 Eh
Sum of electronic and zero-point Energies -740.523137 Eh
Sum of electronic and thermal Energies -740.501820 Eh
Sum of electronic and thermal Enthalpies -740.500876 Eh
Sum of electronic and thermal Free Energies -740.576385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4426 0.4254 -0.1325 0.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8728 -112.7995 -119.2895 0.8439 5.7307 -0.9172

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