GENERAL INFO

Title: 000282426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22
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: -1002.62164030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0542 1.2333 -0.0050 1.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4273 -142.7201 -146.8073 2.3805 -6.7713 0.5487

JOB |

Energies

Energy Value Units
SCF Done: -1002.62162538 Eh
Zero-point correction 0.397903 Eh
Thermal correction to Energy 0.416960 Eh
Thermal correction to Enthalpy 0.417904 Eh
Thermal correction to Gibbs Free Energy 0.351352 Eh
Sum of electronic and zero-point Energies -1002.223722 Eh
Sum of electronic and thermal Energies -1002.204666 Eh
Sum of electronic and thermal Enthalpies -1002.203722 Eh
Sum of electronic and thermal Free Energies -1002.270274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0793 1.2317 -0.0233 1.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4184 -143.0027 -146.6914 -2.4769 -6.7369 -0.7504

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