GENERAL INFO

Title: 000270572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H16N2
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: -1108.37493003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0144 0.0317 -1.7983 1.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1667 -142.3797 -164.0973 -2.2761 0.2257 0.3750

JOB |

Energies

Energy Value Units
SCF Done: -1108.37492887 Eh
Zero-point correction 0.337359 Eh
Thermal correction to Energy 0.357542 Eh
Thermal correction to Enthalpy 0.358486 Eh
Thermal correction to Gibbs Free Energy 0.287176 Eh
Sum of electronic and zero-point Energies -1108.037570 Eh
Sum of electronic and thermal Energies -1108.017387 Eh
Sum of electronic and thermal Enthalpies -1108.016443 Eh
Sum of electronic and thermal Free Energies -1108.087753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0007 1.7987 1.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1691 -142.3689 -163.8212 2.2844 -0.0041 -0.0002

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