GENERAL INFO

Title: 000239152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144957
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: -1055.63434509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1057 3.5518 -1.4348 3.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2002 -142.5067 -149.2791 -2.7916 -5.8186 -5.3590

JOB |

Energies

Energy Value Units
SCF Done: -1055.63438336 Eh
Zero-point correction 0.458295 Eh
Thermal correction to Energy 0.484636 Eh
Thermal correction to Enthalpy 0.485580 Eh
Thermal correction to Gibbs Free Energy 0.400299 Eh
Sum of electronic and zero-point Energies -1055.176089 Eh
Sum of electronic and thermal Energies -1055.149747 Eh
Sum of electronic and thermal Enthalpies -1055.148803 Eh
Sum of electronic and thermal Free Energies -1055.234084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1187 -3.8281 -0.1364 3.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7500 -140.4043 -152.3589 -0.4265 4.3660 2.2647

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