GENERAL INFO

Title: 000282711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H21N
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: -1132.77610397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4479 -1.3383 -1.6630 2.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3984 -160.5426 -158.0680 -10.4655 -9.3382 -0.3512

JOB |

Energies

Energy Value Units
SCF Done: -1132.77612347 Eh
Zero-point correction 0.398914 Eh
Thermal correction to Energy 0.421271 Eh
Thermal correction to Enthalpy 0.422216 Eh
Thermal correction to Gibbs Free Energy 0.346434 Eh
Sum of electronic and zero-point Energies -1132.377209 Eh
Sum of electronic and thermal Energies -1132.354852 Eh
Sum of electronic and thermal Enthalpies -1132.353908 Eh
Sum of electronic and thermal Free Energies -1132.429689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5176 -1.2431 -1.6746 2.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8773 -158.5417 -158.6776 -10.4190 -9.2445 0.2248

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