GENERAL INFO

Title: 000283511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28
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: -1006.21950243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8454 0.0330 0.0812 0.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6017 -139.5490 -163.3894 -0.6985 -7.6566 -0.1433

JOB |

Energies

Energy Value Units
SCF Done: -1006.21945886 Eh
Zero-point correction 0.460673 Eh
Thermal correction to Energy 0.484523 Eh
Thermal correction to Enthalpy 0.485467 Eh
Thermal correction to Gibbs Free Energy 0.404548 Eh
Sum of electronic and zero-point Energies -1005.758786 Eh
Sum of electronic and thermal Energies -1005.734936 Eh
Sum of electronic and thermal Enthalpies -1005.733992 Eh
Sum of electronic and thermal Free Energies -1005.814910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 -0.0440 0.0848 0.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4009 -139.5921 -163.2320 -0.9920 7.7327 1.1141

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