GENERAL INFO

Title: 000264488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162838
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: -1001.44153144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2932 -0.2398 -0.0084 0.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2269 -135.5166 -153.3267 3.6664 -0.0926 -0.3984

JOB |

Energies

Energy Value Units
SCF Done: -1001.44157992 Eh
Zero-point correction 0.370506 Eh
Thermal correction to Energy 0.390679 Eh
Thermal correction to Enthalpy 0.391623 Eh
Thermal correction to Gibbs Free Energy 0.321499 Eh
Sum of electronic and zero-point Energies -1001.071074 Eh
Sum of electronic and thermal Energies -1001.050901 Eh
Sum of electronic and thermal Enthalpies -1001.049956 Eh
Sum of electronic and thermal Free Energies -1001.120081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3061 -0.2232 -0.0041 0.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8623 -135.9411 -153.3131 3.4889 -0.2678 -0.6121

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