GENERAL INFO

Title: 000027410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -884.881405385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0658 0.3448 0.0611 0.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8770 -113.8740 -142.4169 -0.2457 0.0022 1.8052

JOB |

Energies

Energy Value Units
SCF Done: -884.881398972 Eh
Zero-point correction 0.311538 Eh
Thermal correction to Energy 0.327950 Eh
Thermal correction to Enthalpy 0.328895 Eh
Thermal correction to Gibbs Free Energy 0.268265 Eh
Sum of electronic and zero-point Energies -884.569860 Eh
Sum of electronic and thermal Energies -884.553449 Eh
Sum of electronic and thermal Enthalpies -884.552504 Eh
Sum of electronic and thermal Free Energies -884.613134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0675 0.3454 -0.0555 0.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8769 -113.8547 -142.4695 0.2341 -0.1140 -1.3194

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