GENERAL INFO

Title: 000285268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N2
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: -1035.85691949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0010 0.4582 0.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5117 -145.5843 -149.1058 0.9279 -0.0028 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1035.85694797 Eh
Zero-point correction 0.392192 Eh
Thermal correction to Energy 0.414511 Eh
Thermal correction to Enthalpy 0.415455 Eh
Thermal correction to Gibbs Free Energy 0.335980 Eh
Sum of electronic and zero-point Energies -1035.464756 Eh
Sum of electronic and thermal Energies -1035.442437 Eh
Sum of electronic and thermal Enthalpies -1035.441493 Eh
Sum of electronic and thermal Free Energies -1035.520968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.4589 0.0011 0.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8249 -149.1313 -145.2701 0.0067 2.5364 0.0176

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