GENERAL INFO

Title: 000154877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -694.587398336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9328 0.1342 0.0533 0.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1979 -93.5437 -111.3536 0.6985 -0.6613 -0.8497

JOB |

Energies

Energy Value Units
SCF Done: -694.587406978 Eh
Zero-point correction 0.282017 Eh
Thermal correction to Energy 0.295851 Eh
Thermal correction to Enthalpy 0.296796 Eh
Thermal correction to Gibbs Free Energy 0.241371 Eh
Sum of electronic and zero-point Energies -694.305390 Eh
Sum of electronic and thermal Energies -694.291556 Eh
Sum of electronic and thermal Enthalpies -694.290611 Eh
Sum of electronic and thermal Free Energies -694.346036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9296 0.1542 -0.0559 0.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3022 -93.5803 -111.3552 -0.7166 -0.7200 0.7832

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