GENERAL INFO

Title: 000078329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 26
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: -1081.12347579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0194 -1.2370 -0.1110 1.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6097 -151.5635 -168.8633 0.0786 -0.9879 0.1648

JOB |

Energies

Energy Value Units
SCF Done: -1081.12347164 Eh
Zero-point correction 0.444927 Eh
Thermal correction to Energy 0.471145 Eh
Thermal correction to Enthalpy 0.472089 Eh
Thermal correction to Gibbs Free Energy 0.384205 Eh
Sum of electronic and zero-point Energies -1080.678545 Eh
Sum of electronic and thermal Energies -1080.652327 Eh
Sum of electronic and thermal Enthalpies -1080.651383 Eh
Sum of electronic and thermal Free Energies -1080.739267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 1.2371 0.1095 1.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5996 -151.7098 -168.8737 -0.0754 0.8369 0.1374

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