GENERAL INFO

Title: 000256405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162864
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: -1002.54912364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7052 -129.7482 -168.9143 0.1667 -0.0015 0.0505

JOB |

Energies

Energy Value Units
SCF Done: -1002.54912016 Eh
Zero-point correction 0.389237 Eh
Thermal correction to Energy 0.412078 Eh
Thermal correction to Enthalpy 0.413022 Eh
Thermal correction to Gibbs Free Energy 0.333108 Eh
Sum of electronic and zero-point Energies -1002.159883 Eh
Sum of electronic and thermal Energies -1002.137042 Eh
Sum of electronic and thermal Enthalpies -1002.136098 Eh
Sum of electronic and thermal Free Energies -1002.216012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7052 -129.7487 -168.9143 0.1623 0.0008 -0.0003

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