GENERAL INFO

Title: 000207516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 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: -1313.46245678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2309 0.0767 -1.3281 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1681 -173.9303 -163.3160 -2.5075 2.7138 6.7196

JOB |

Energies

Energy Value Units
SCF Done: -1313.46235549 Eh
Zero-point correction 0.498554 Eh
Thermal correction to Energy 0.524704 Eh
Thermal correction to Enthalpy 0.525648 Eh
Thermal correction to Gibbs Free Energy 0.439511 Eh
Sum of electronic and zero-point Energies -1312.963802 Eh
Sum of electronic and thermal Energies -1312.937652 Eh
Sum of electronic and thermal Enthalpies -1312.936708 Eh
Sum of electronic and thermal Free Energies -1313.022845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1032 0.7642 -1.3179 2.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1304 -166.3123 -170.8543 -2.3572 -2.6373 -8.3447

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