GENERAL INFO

Title: 000101221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 N 2
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: -1110.72241465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.0015 -1.2658 1.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6752 -146.4086 -157.3842 -1.7430 0.0246 0.0130

JOB |

Energies

Energy Value Units
SCF Done: -1110.72240546 Eh
Zero-point correction 0.378960 Eh
Thermal correction to Energy 0.401685 Eh
Thermal correction to Enthalpy 0.402629 Eh
Thermal correction to Gibbs Free Energy 0.323894 Eh
Sum of electronic and zero-point Energies -1110.343446 Eh
Sum of electronic and thermal Energies -1110.320721 Eh
Sum of electronic and thermal Enthalpies -1110.319776 Eh
Sum of electronic and thermal Free Energies -1110.398512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0000 1.2658 1.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7250 -146.3590 -157.2730 1.8357 -0.0012 -0.0013

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