GENERAL INFO

Title: 000035509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24496
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: -1204.09508501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1211 0.1240 1.7672 4.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6499 -148.8506 -176.5495 2.0600 -0.7118 -2.9999

JOB |

Energies

Energy Value Units
SCF Done: -1204.09510264 Eh
Zero-point correction 0.402413 Eh
Thermal correction to Energy 0.426500 Eh
Thermal correction to Enthalpy 0.427444 Eh
Thermal correction to Gibbs Free Energy 0.344701 Eh
Sum of electronic and zero-point Energies -1203.692690 Eh
Sum of electronic and thermal Energies -1203.668603 Eh
Sum of electronic and thermal Enthalpies -1203.667659 Eh
Sum of electronic and thermal Free Energies -1203.750401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1287 1.2796 1.1983 4.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4676 -150.3678 -176.1955 2.8838 1.6450 -3.4684

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