GENERAL INFO

Title: 000137543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70925
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: -618.436109654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2321 -83.9619 -97.3136 -0.0013 8.9603 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -618.436127628 Eh
Zero-point correction 0.270488 Eh
Thermal correction to Energy 0.282485 Eh
Thermal correction to Enthalpy 0.283430 Eh
Thermal correction to Gibbs Free Energy 0.233283 Eh
Sum of electronic and zero-point Energies -618.165640 Eh
Sum of electronic and thermal Energies -618.153642 Eh
Sum of electronic and thermal Enthalpies -618.152698 Eh
Sum of electronic and thermal Free Energies -618.202845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2113 -83.9621 -98.3343 0.0001 -8.7836 0.0001

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