GENERAL INFO

Title: 000068367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 3
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: -1091.52986854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3611 -0.2750 1.5894 3.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6045 -122.0115 -144.0074 -2.8944 3.5004 19.2159

JOB |

Energies

Energy Value Units
SCF Done: -1091.52983274 Eh
Zero-point correction 0.419966 Eh
Thermal correction to Energy 0.443713 Eh
Thermal correction to Enthalpy 0.444657 Eh
Thermal correction to Gibbs Free Energy 0.365882 Eh
Sum of electronic and zero-point Energies -1091.109867 Eh
Sum of electronic and thermal Energies -1091.086120 Eh
Sum of electronic and thermal Enthalpies -1091.085176 Eh
Sum of electronic and thermal Free Energies -1091.163951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2770 0.8487 1.0811 3.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5751 -111.0046 -155.3117 1.6391 -0.0069 3.2648

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