GENERAL INFO

Title: 000210658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N3O
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: -1054.45692837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6568 -1.3736 0.6197 3.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9435 -145.4097 -151.0963 6.2123 2.3715 1.2661

JOB |

Energies

Energy Value Units
SCF Done: -1054.45696275 Eh
Zero-point correction 0.440728 Eh
Thermal correction to Energy 0.463807 Eh
Thermal correction to Enthalpy 0.464751 Eh
Thermal correction to Gibbs Free Energy 0.385406 Eh
Sum of electronic and zero-point Energies -1054.016235 Eh
Sum of electronic and thermal Energies -1053.993156 Eh
Sum of electronic and thermal Enthalpies -1053.992212 Eh
Sum of electronic and thermal Free Energies -1054.071557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6187 1.4377 0.6933 3.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4357 -145.5989 -151.2446 5.3436 -1.9843 -0.7873

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