GENERAL INFO

Title: 000054961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1108.31970812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7548 0.0780 -1.0059 2.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7662 -154.9707 -152.1733 3.5421 0.0918 7.3716

JOB |

Energies

Energy Value Units
SCF Done: -1108.31976501 Eh
Zero-point correction 0.417151 Eh
Thermal correction to Energy 0.440819 Eh
Thermal correction to Enthalpy 0.441763 Eh
Thermal correction to Gibbs Free Energy 0.362672 Eh
Sum of electronic and zero-point Energies -1107.902614 Eh
Sum of electronic and thermal Energies -1107.878946 Eh
Sum of electronic and thermal Enthalpies -1107.878002 Eh
Sum of electronic and thermal Free Energies -1107.957093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5835 -0.5927 1.1125 2.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9737 -157.1155 -150.6852 -0.3531 -2.4305 6.6377

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