GENERAL INFO

Title: 000112442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 N 7
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1386.41908434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9488 -3.6290 -0.9913 3.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
47.3799 -151.0112 -176.3013 10.5364 7.6980 21.6618

JOB |

Energies

Energy Value Units
SCF Done: -1386.41903794 Eh
Zero-point correction 0.451884 Eh
Thermal correction to Energy 0.480539 Eh
Thermal correction to Enthalpy 0.481483 Eh
Thermal correction to Gibbs Free Energy 0.390728 Eh
Sum of electronic and zero-point Energies -1385.967154 Eh
Sum of electronic and thermal Energies -1385.938499 Eh
Sum of electronic and thermal Enthalpies -1385.937555 Eh
Sum of electronic and thermal Free Energies -1386.028310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7370 3.4995 0.2596 3.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
47.9619 -140.2475 -188.1068 7.5083 0.0121 -5.9406

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