GENERAL INFO

Title: 000261873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H26N4
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: -1375.86469763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -3.2865 -0.0263 3.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7984 -185.1915 -192.3045 -0.0868 12.0085 0.0365

JOB |

Energies

Energy Value Units
SCF Done: -1375.86470218 Eh
Zero-point correction 0.474899 Eh
Thermal correction to Energy 0.505407 Eh
Thermal correction to Enthalpy 0.506351 Eh
Thermal correction to Gibbs Free Energy 0.407433 Eh
Sum of electronic and zero-point Energies -1375.389803 Eh
Sum of electronic and thermal Energies -1375.359295 Eh
Sum of electronic and thermal Enthalpies -1375.358351 Eh
Sum of electronic and thermal Free Energies -1375.457269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 3.2864 -0.0047 3.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1083 -184.5008 -192.9936 -0.0134 -11.4147 0.0098

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