GENERAL INFO

Title: 000125657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65865
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: -694.597572931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2874 0.2457 -0.0013 1.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8281 -93.9435 -111.9584 -0.3803 0.0511 0.3032

JOB |

Energies

Energy Value Units
SCF Done: -694.597586165 Eh
Zero-point correction 0.282917 Eh
Thermal correction to Energy 0.296320 Eh
Thermal correction to Enthalpy 0.297265 Eh
Thermal correction to Gibbs Free Energy 0.243104 Eh
Sum of electronic and zero-point Energies -694.314669 Eh
Sum of electronic and thermal Energies -694.301266 Eh
Sum of electronic and thermal Enthalpies -694.300322 Eh
Sum of electronic and thermal Free Energies -694.354482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2896 -0.2337 -0.0015 1.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1564 -93.9625 -111.9563 -0.2924 -0.0638 -0.3624

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