GENERAL INFO

Title: 000184636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 3 O 2
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: -1127.28699444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8155 2.9811 0.0320 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8560 -156.5846 -145.6313 9.0310 7.6990 -3.2746

JOB |

Energies

Energy Value Units
SCF Done: -1127.28706143 Eh
Zero-point correction 0.401001 Eh
Thermal correction to Energy 0.423761 Eh
Thermal correction to Enthalpy 0.424706 Eh
Thermal correction to Gibbs Free Energy 0.348407 Eh
Sum of electronic and zero-point Energies -1126.886061 Eh
Sum of electronic and thermal Energies -1126.863300 Eh
Sum of electronic and thermal Enthalpies -1126.862356 Eh
Sum of electronic and thermal Free Energies -1126.938654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1833 2.7229 0.0562 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9007 -154.2524 -145.3564 -11.4377 7.8140 1.9132

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