GENERAL INFO

Title: 000058313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 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: -1151.67185466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2672 5.8961 2.0681 6.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7772 -174.3502 -166.2212 -3.0744 9.3497 -1.0899

JOB |

Energies

Energy Value Units
SCF Done: -1151.67185712 Eh
Zero-point correction 0.461464 Eh
Thermal correction to Energy 0.486748 Eh
Thermal correction to Enthalpy 0.487693 Eh
Thermal correction to Gibbs Free Energy 0.404388 Eh
Sum of electronic and zero-point Energies -1151.210394 Eh
Sum of electronic and thermal Energies -1151.185109 Eh
Sum of electronic and thermal Enthalpies -1151.184165 Eh
Sum of electronic and thermal Free Energies -1151.267470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9745 -6.0996 1.7547 6.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3277 -174.9301 -166.3184 -2.6034 -8.9012 0.2360

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