GENERAL INFO

Title: 000272845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24
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: -737.395487444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.3030 0.0002 0.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1320 -111.8072 -111.9678 -0.0023 -3.2333 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -737.395460337 Eh
Zero-point correction 0.371361 Eh
Thermal correction to Energy 0.391130 Eh
Thermal correction to Enthalpy 0.392074 Eh
Thermal correction to Gibbs Free Energy 0.322389 Eh
Sum of electronic and zero-point Energies -737.024099 Eh
Sum of electronic and thermal Energies -737.004330 Eh
Sum of electronic and thermal Enthalpies -737.003386 Eh
Sum of electronic and thermal Free Energies -737.073071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.3029 -0.0001 0.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0683 -111.7662 -112.0324 -0.0002 3.1942 -0.0001

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