GENERAL INFO

Title: 000277239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N3O2
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: -1128.48137713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6102 -1.7855 0.2936 4.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5728 -160.4859 -143.0865 13.5532 8.5053 -16.3330

JOB |

Energies

Energy Value Units
SCF Done: -1128.48128767 Eh
Zero-point correction 0.424375 Eh
Thermal correction to Energy 0.448136 Eh
Thermal correction to Enthalpy 0.449080 Eh
Thermal correction to Gibbs Free Energy 0.364943 Eh
Sum of electronic and zero-point Energies -1128.056913 Eh
Sum of electronic and thermal Energies -1128.033152 Eh
Sum of electronic and thermal Enthalpies -1128.032207 Eh
Sum of electronic and thermal Free Energies -1128.116345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7797 2.9065 -0.3699 4.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8160 -151.3375 -144.8743 -9.2536 -15.1000 -12.8197

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