GENERAL INFO

Title: 000137764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16
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: -618.430777748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0003 0.4839 0.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0686 -91.2787 -91.8677 -3.9470 -0.0069 0.0181

JOB |

Energies

Energy Value Units
SCF Done: -618.430562238 Eh
Zero-point correction 0.265249 Eh
Thermal correction to Energy 0.279811 Eh
Thermal correction to Enthalpy 0.280755 Eh
Thermal correction to Gibbs Free Energy 0.223833 Eh
Sum of electronic and zero-point Energies -618.165313 Eh
Sum of electronic and thermal Energies -618.150752 Eh
Sum of electronic and thermal Enthalpies -618.149807 Eh
Sum of electronic and thermal Free Energies -618.206729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.4841 0.0019 0.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4237 -91.7506 -92.9328 -0.0158 -3.2935 -0.0020

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