GENERAL INFO

Title: 000231517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16
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: -618.425118315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 -0.5945 0.0002 0.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8473 -93.5731 -85.7227 0.0584 -0.0013 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -618.425118848 Eh
Zero-point correction 0.264682 Eh
Thermal correction to Energy 0.277903 Eh
Thermal correction to Enthalpy 0.278847 Eh
Thermal correction to Gibbs Free Energy 0.224869 Eh
Sum of electronic and zero-point Energies -618.160437 Eh
Sum of electronic and thermal Energies -618.147216 Eh
Sum of electronic and thermal Enthalpies -618.146272 Eh
Sum of electronic and thermal Free Energies -618.200250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 0.5945 0.0002 0.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8463 -93.6761 -85.7227 0.0052 0.0015 0.0116

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