GENERAL INFO

Title: 000175429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 23 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: -1205.29262376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0622 -3.8766 -1.9876 4.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7567 -159.0337 -173.1212 -4.5177 0.5074 10.5836

JOB |

Energies

Energy Value Units
SCF Done: -1205.29259589 Eh
Zero-point correction 0.424516 Eh
Thermal correction to Energy 0.449538 Eh
Thermal correction to Enthalpy 0.450482 Eh
Thermal correction to Gibbs Free Energy 0.365487 Eh
Sum of electronic and zero-point Energies -1204.868080 Eh
Sum of electronic and thermal Energies -1204.843058 Eh
Sum of electronic and thermal Enthalpies -1204.842113 Eh
Sum of electronic and thermal Free Energies -1204.927109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0224 -4.3658 0.0188 4.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6406 -153.7204 -178.9193 -3.8901 -0.3609 0.6777

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