GENERAL INFO

Title: 000005615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 3 O 1
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: -1055.65597480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8251 -1.6036 -0.2983 4.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2823 -141.2926 -151.3483 -1.8639 -3.9896 2.0135

JOB |

Energies

Energy Value Units
SCF Done: -1055.65589785 Eh
Zero-point correction 0.459744 Eh
Thermal correction to Energy 0.483715 Eh
Thermal correction to Enthalpy 0.484659 Eh
Thermal correction to Gibbs Free Energy 0.404215 Eh
Sum of electronic and zero-point Energies -1055.196154 Eh
Sum of electronic and thermal Energies -1055.172183 Eh
Sum of electronic and thermal Enthalpies -1055.171239 Eh
Sum of electronic and thermal Free Energies -1055.251683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8857 -1.4383 -0.3574 4.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8179 -141.0814 -151.9290 -3.8389 -1.6450 0.9954

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