GENERAL INFO

Title: 000108798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24
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: -737.401986870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7577 0.0093 0.0007 0.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5884 -116.3263 -111.0306 -3.1535 -2.1513 -6.3749

JOB |

Energies

Energy Value Units
SCF Done: -737.401980114 Eh
Zero-point correction 0.372862 Eh
Thermal correction to Energy 0.392076 Eh
Thermal correction to Enthalpy 0.393020 Eh
Thermal correction to Gibbs Free Energy 0.321765 Eh
Sum of electronic and zero-point Energies -737.029118 Eh
Sum of electronic and thermal Energies -737.009904 Eh
Sum of electronic and thermal Enthalpies -737.008960 Eh
Sum of electronic and thermal Free Energies -737.080215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7568 0.0066 -0.0044 0.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1385 -111.0691 -116.2802 2.1179 -3.1992 6.3877

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