GENERAL INFO

Title: 000113097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1152.78740698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4836 -0.4575 -2.0230 2.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0181 -128.0365 -156.3698 -2.4187 4.5925 2.8403

JOB |

Energies

Energy Value Units
SCF Done: -1152.78740179 Eh
Zero-point correction 0.462366 Eh
Thermal correction to Energy 0.488737 Eh
Thermal correction to Enthalpy 0.489681 Eh
Thermal correction to Gibbs Free Energy 0.403236 Eh
Sum of electronic and zero-point Energies -1152.325036 Eh
Sum of electronic and thermal Energies -1152.298665 Eh
Sum of electronic and thermal Enthalpies -1152.297721 Eh
Sum of electronic and thermal Free Energies -1152.384166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5808 -0.3126 -1.9423 2.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1735 -128.2820 -155.9950 -4.3053 4.4358 4.4543

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