GENERAL INFO

Title: 000028047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18
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: -886.101453725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5052 -0.2969 0.0020 0.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6117 -115.0016 -142.3809 1.3701 0.0337 -0.1771

JOB |

Energies

Energy Value Units
SCF Done: -886.101482208 Eh
Zero-point correction 0.332733 Eh
Thermal correction to Energy 0.350801 Eh
Thermal correction to Enthalpy 0.351745 Eh
Thermal correction to Gibbs Free Energy 0.287678 Eh
Sum of electronic and zero-point Energies -885.768749 Eh
Sum of electronic and thermal Energies -885.750682 Eh
Sum of electronic and thermal Enthalpies -885.749737 Eh
Sum of electronic and thermal Free Energies -885.813804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4996 0.3061 0.0007 0.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6162 -115.0687 -142.3819 -1.3755 -0.0010 -0.0021

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