GENERAL INFO

Title: 000294483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18
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: -1000.16888010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.1793 0.0001 0.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9697 -159.8924 -132.1256 0.0165 1.1379 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -1000.16890273 Eh
Zero-point correction 0.347768 Eh
Thermal correction to Energy 0.367620 Eh
Thermal correction to Enthalpy 0.368564 Eh
Thermal correction to Gibbs Free Energy 0.296808 Eh
Sum of electronic and zero-point Energies -999.821135 Eh
Sum of electronic and thermal Energies -999.801283 Eh
Sum of electronic and thermal Enthalpies -999.800339 Eh
Sum of electronic and thermal Free Energies -999.872095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 -0.1795 0.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0568 -132.0353 -159.8880 -0.8188 -0.0003 0.0003

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