GENERAL INFO

Title: 000297075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29N3O
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: -1055.62378680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2050 -0.0619 0.7359 2.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4982 -159.5713 -147.4570 6.1826 2.6453 -2.7596

JOB |

Energies

Energy Value Units
SCF Done: -1055.62374298 Eh
Zero-point correction 0.461245 Eh
Thermal correction to Energy 0.485354 Eh
Thermal correction to Enthalpy 0.486298 Eh
Thermal correction to Gibbs Free Energy 0.405321 Eh
Sum of electronic and zero-point Energies -1055.162498 Eh
Sum of electronic and thermal Energies -1055.138389 Eh
Sum of electronic and thermal Enthalpies -1055.137445 Eh
Sum of electronic and thermal Free Energies -1055.218422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1723 0.0637 0.8284 2.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2390 -159.8370 -147.1218 5.8736 -3.2668 2.2339

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