GENERAL INFO

Title: 000099771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 3 O 3
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: -1202.45623305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0495 -3.9262 1.0800 4.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7935 -170.6729 -155.7774 15.7548 15.6850 4.5223

JOB |

Energies

Energy Value Units
SCF Done: -1202.45624689 Eh
Zero-point correction 0.406048 Eh
Thermal correction to Energy 0.428641 Eh
Thermal correction to Enthalpy 0.429585 Eh
Thermal correction to Gibbs Free Energy 0.356392 Eh
Sum of electronic and zero-point Energies -1202.050199 Eh
Sum of electronic and thermal Energies -1202.027606 Eh
Sum of electronic and thermal Enthalpies -1202.026662 Eh
Sum of electronic and thermal Free Energies -1202.099855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0897 -3.8891 1.1356 4.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9584 -171.1599 -156.0333 15.9725 15.4442 4.6493

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