GENERAL INFO

Title: 000274073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24N2
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: -1151.15757052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0398 1.2641 0.0721 2.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7498 -161.7409 -161.0529 -0.1078 1.2207 2.3794

JOB |

Energies

Energy Value Units
SCF Done: -1151.15755805 Eh
Zero-point correction 0.429845 Eh
Thermal correction to Energy 0.454477 Eh
Thermal correction to Enthalpy 0.455421 Eh
Thermal correction to Gibbs Free Energy 0.370427 Eh
Sum of electronic and zero-point Energies -1150.727713 Eh
Sum of electronic and thermal Energies -1150.703082 Eh
Sum of electronic and thermal Enthalpies -1150.702137 Eh
Sum of electronic and thermal Free Energies -1150.787131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3858 -1.9449 -0.2515 2.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1276 -160.9419 -161.5294 1.5542 -1.5259 1.9474

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