GENERAL INFO

Title: 000214442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N3O
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: -1053.26104274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1096 0.9013 0.4303 1.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8749 -138.9844 -151.3288 -0.2115 -0.7312 3.3959

JOB |

Energies

Energy Value Units
SCF Done: -1053.26098258 Eh
Zero-point correction 0.414679 Eh
Thermal correction to Energy 0.438138 Eh
Thermal correction to Enthalpy 0.439083 Eh
Thermal correction to Gibbs Free Energy 0.358131 Eh
Sum of electronic and zero-point Energies -1052.846304 Eh
Sum of electronic and thermal Energies -1052.822844 Eh
Sum of electronic and thermal Enthalpies -1052.821900 Eh
Sum of electronic and thermal Free Energies -1052.902852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2331 -0.9680 -0.1377 1.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1067 -138.1166 -152.1077 2.0153 -0.6842 -0.8552

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