GENERAL INFO

Title: 000271335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172132
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: -737.391024079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3572 0.0791 -0.1022 0.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3322 -111.9793 -108.4768 -0.8979 1.1796 -3.4447

JOB |

Energies

Energy Value Units
SCF Done: -737.391089527 Eh
Zero-point correction 0.373360 Eh
Thermal correction to Energy 0.392320 Eh
Thermal correction to Enthalpy 0.393264 Eh
Thermal correction to Gibbs Free Energy 0.323228 Eh
Sum of electronic and zero-point Energies -737.017730 Eh
Sum of electronic and thermal Energies -736.998770 Eh
Sum of electronic and thermal Enthalpies -736.997825 Eh
Sum of electronic and thermal Free Energies -737.067861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3655 -0.0708 -0.0749 0.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6611 -110.6112 -109.6824 -0.5206 -0.4993 3.9125

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