GENERAL INFO

Title: 000264489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20
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: -1001.43171182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1295 0.6920 -0.7378 1.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6830 -130.8445 -153.5855 0.4895 -0.3360 0.3018

JOB |

Energies

Energy Value Units
SCF Done: -1001.43172489 Eh
Zero-point correction 0.370767 Eh
Thermal correction to Energy 0.390609 Eh
Thermal correction to Enthalpy 0.391553 Eh
Thermal correction to Gibbs Free Energy 0.323169 Eh
Sum of electronic and zero-point Energies -1001.060958 Eh
Sum of electronic and thermal Energies -1001.041116 Eh
Sum of electronic and thermal Enthalpies -1001.040172 Eh
Sum of electronic and thermal Free Energies -1001.108556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2248 0.6842 0.7213 1.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6510 -131.0094 -153.6097 0.6701 -0.2701 -0.9420

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