GENERAL INFO

Title: 000125119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 21 N 3
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: -1204.16096824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 0.0148 -0.7517 0.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8637 -164.0880 -171.0742 0.0210 0.0051 0.0711

JOB |

Energies

Energy Value Units
SCF Done: -1204.16095562 Eh
Zero-point correction 0.408267 Eh
Thermal correction to Energy 0.430503 Eh
Thermal correction to Enthalpy 0.431447 Eh
Thermal correction to Gibbs Free Energy 0.357199 Eh
Sum of electronic and zero-point Energies -1203.752688 Eh
Sum of electronic and thermal Energies -1203.730453 Eh
Sum of electronic and thermal Enthalpies -1203.729509 Eh
Sum of electronic and thermal Free Energies -1203.803756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 -0.0098 0.7518 0.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8980 -164.0572 -171.0781 0.0781 -0.0411 0.0619

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