GENERAL INFO

Title: 000238928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18
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: -886.008341882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1330 -0.2832 0.0142 0.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4774 -122.2935 -132.7850 -2.7874 4.1156 -5.4657

JOB |

Energies

Energy Value Units
SCF Done: -886.008313009 Eh
Zero-point correction 0.330054 Eh
Thermal correction to Energy 0.348422 Eh
Thermal correction to Enthalpy 0.349367 Eh
Thermal correction to Gibbs Free Energy 0.280439 Eh
Sum of electronic and zero-point Energies -885.678259 Eh
Sum of electronic and thermal Energies -885.659891 Eh
Sum of electronic and thermal Enthalpies -885.658946 Eh
Sum of electronic and thermal Free Energies -885.727874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1424 0.2792 -0.0065 0.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0608 -122.3452 -133.1583 2.9574 -3.9079 -5.1137

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