GENERAL INFO

Title: ZrH3-sec-decyl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248619
Program: Gaussian 16 ES64L-G16RevA.03
Author: Mason, Alex
Formula: C10H24Zr
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -442.143039772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9917 2.0351 0.2891 2.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9107 -97.9151 -97.9706 5.7013 1.1524 1.0839

JOB |

Energies

Energy Value Units
SCF Done: -442.143039772 Eh
Zero-point correction 0.306043 Eh
Thermal correction to Energy 0.323883 Eh
Thermal correction to Enthalpy 0.324827 Eh
Thermal correction to Gibbs Free Energy 0.256770 Eh
Sum of electronic and zero-point Energies -441.836997 Eh
Sum of electronic and thermal Energies -441.819157 Eh
Sum of electronic and thermal Enthalpies -441.818213 Eh
Sum of electronic and thermal Free Energies -441.886270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9917 2.0351 0.2891 2.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9107 -97.9151 -97.9706 5.7013 1.1524 1.0839

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