GENERAL INFO

Title: 000081280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 4
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: -1148.04810600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8871 -2.1807 -0.1527 2.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4065 -120.0774 -160.0239 11.6104 5.4531 0.3813

JOB |

Energies

Energy Value Units
SCF Done: -1148.04803984 Eh
Zero-point correction 0.456333 Eh
Thermal correction to Energy 0.483759 Eh
Thermal correction to Enthalpy 0.484704 Eh
Thermal correction to Gibbs Free Energy 0.398290 Eh
Sum of electronic and zero-point Energies -1147.591707 Eh
Sum of electronic and thermal Energies -1147.564280 Eh
Sum of electronic and thermal Enthalpies -1147.563336 Eh
Sum of electronic and thermal Free Energies -1147.649750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7069 1.8302 0.0476 1.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9608 -119.6309 -160.2763 -13.5526 -1.1688 -1.1223

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