GENERAL INFO

Title: 000001957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 5 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: -1239.05374693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1911 -3.1354 0.2589 6.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6914 -176.3666 -164.0464 -18.4338 -11.1851 -2.5377

JOB |

Energies

Energy Value Units
SCF Done: -1239.05361300 Eh
Zero-point correction 0.456907 Eh
Thermal correction to Energy 0.483273 Eh
Thermal correction to Enthalpy 0.484217 Eh
Thermal correction to Gibbs Free Energy 0.397117 Eh
Sum of electronic and zero-point Energies -1238.596706 Eh
Sum of electronic and thermal Energies -1238.570340 Eh
Sum of electronic and thermal Enthalpies -1238.569396 Eh
Sum of electronic and thermal Free Energies -1238.656496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0118 -0.1733 0.8214 6.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1397 -157.9329 -163.9340 -15.5080 -5.8593 3.2849

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