GENERAL INFO

Title: 000103615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 29 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: -1154.03101573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9731 1.7451 0.0072 2.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4352 -131.9480 -164.8506 -18.0483 -8.9478 25.0266

JOB |

Energies

Energy Value Units
SCF Done: -1154.03094809 Eh
Zero-point correction 0.488419 Eh
Thermal correction to Energy 0.515190 Eh
Thermal correction to Enthalpy 0.516134 Eh
Thermal correction to Gibbs Free Energy 0.430128 Eh
Sum of electronic and zero-point Energies -1153.542529 Eh
Sum of electronic and thermal Energies -1153.515758 Eh
Sum of electronic and thermal Enthalpies -1153.514814 Eh
Sum of electronic and thermal Free Energies -1153.600820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0242 -1.5082 0.0807 2.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0107 -121.0712 -178.2661 11.9165 1.9181 3.4760

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