GENERAL INFO

Title: 000131933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 7
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: -1311.01177327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9993 2.0211 -4.9394 5.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7400 -175.0484 -185.2307 -1.9579 5.2751 0.9931

JOB |

Energies

Energy Value Units
SCF Done: -1311.01179904 Eh
Zero-point correction 0.450508 Eh
Thermal correction to Energy 0.477467 Eh
Thermal correction to Enthalpy 0.478411 Eh
Thermal correction to Gibbs Free Energy 0.391416 Eh
Sum of electronic and zero-point Energies -1310.561291 Eh
Sum of electronic and thermal Energies -1310.534332 Eh
Sum of electronic and thermal Enthalpies -1310.533388 Eh
Sum of electronic and thermal Free Energies -1310.620383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9176 -4.3906 3.0850 5.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9804 -177.3225 -183.5885 3.2465 -4.6778 4.9553

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