GENERAL INFO

Title: 000054056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -1205.98894729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5508 0.7898 -0.7611 1.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5215 -166.0311 -159.0743 5.4308 11.2430 0.9659

JOB |

Energies

Energy Value Units
SCF Done: -1205.98903250 Eh
Zero-point correction 0.466011 Eh
Thermal correction to Energy 0.494396 Eh
Thermal correction to Enthalpy 0.495340 Eh
Thermal correction to Gibbs Free Energy 0.404642 Eh
Sum of electronic and zero-point Energies -1205.523021 Eh
Sum of electronic and thermal Energies -1205.494636 Eh
Sum of electronic and thermal Enthalpies -1205.493692 Eh
Sum of electronic and thermal Free Energies -1205.584391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5389 -0.8108 0.7484 1.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0303 -166.5615 -160.0067 -4.8593 -11.0442 0.3016

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