GENERAL INFO

Title: 000137531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22
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: -1002.57073106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2585 -0.0955 0.0181 0.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7771 -142.5694 -146.0747 -0.1090 4.6685 -1.2137

JOB |

Energies

Energy Value Units
SCF Done: -1002.57067249 Eh
Zero-point correction 0.393089 Eh
Thermal correction to Energy 0.414185 Eh
Thermal correction to Enthalpy 0.415129 Eh
Thermal correction to Gibbs Free Energy 0.341416 Eh
Sum of electronic and zero-point Energies -1002.177583 Eh
Sum of electronic and thermal Energies -1002.156488 Eh
Sum of electronic and thermal Enthalpies -1002.155543 Eh
Sum of electronic and thermal Free Energies -1002.229257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2630 0.0839 0.0149 0.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6932 -142.3653 -146.3580 -0.4009 -4.5581 1.1696

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