GENERAL INFO

Title: 000140644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 20
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: -1039.37475118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0295 0.0084 -0.0503 0.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6448 -144.7895 -150.3797 0.3049 0.1956 -3.3179

JOB |

Energies

Energy Value Units
SCF Done: -1039.37465449 Eh
Zero-point correction 0.374051 Eh
Thermal correction to Energy 0.396394 Eh
Thermal correction to Enthalpy 0.397338 Eh
Thermal correction to Gibbs Free Energy 0.317283 Eh
Sum of electronic and zero-point Energies -1039.000603 Eh
Sum of electronic and thermal Energies -1038.978260 Eh
Sum of electronic and thermal Enthalpies -1038.977316 Eh
Sum of electronic and thermal Free Energies -1039.057372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0307 0.0286 0.0420 0.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6423 -143.2569 -151.9225 -0.1534 0.0313 0.2459

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