GENERAL INFO

Title: 000219139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21N
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: -1056.65517374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8969 0.8976 1.5393 1.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0464 -145.8067 -144.8504 0.4987 -0.6595 4.0578

JOB |

Energies

Energy Value Units
SCF Done: -1056.65515944 Eh
Zero-point correction 0.385862 Eh
Thermal correction to Energy 0.408070 Eh
Thermal correction to Enthalpy 0.409015 Eh
Thermal correction to Gibbs Free Energy 0.329770 Eh
Sum of electronic and zero-point Energies -1056.269298 Eh
Sum of electronic and thermal Energies -1056.247089 Eh
Sum of electronic and thermal Enthalpies -1056.246145 Eh
Sum of electronic and thermal Free Energies -1056.325389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1743 1.1329 1.1488 1.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6491 -144.7884 -146.2941 -0.4980 -0.7849 4.0193

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