GENERAL INFO

Title: 000059838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 5 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: -1125.82592471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7291 2.6721 -4.8100 6.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5245 -142.9205 -163.9755 7.4436 10.9725 -3.0376

JOB |

Energies

Energy Value Units
SCF Done: -1125.82584891 Eh
Zero-point correction 0.443659 Eh
Thermal correction to Energy 0.468630 Eh
Thermal correction to Enthalpy 0.469575 Eh
Thermal correction to Gibbs Free Energy 0.386148 Eh
Sum of electronic and zero-point Energies -1125.382190 Eh
Sum of electronic and thermal Energies -1125.357218 Eh
Sum of electronic and thermal Enthalpies -1125.356274 Eh
Sum of electronic and thermal Free Energies -1125.439701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6883 -3.6585 -4.1468 6.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7196 -142.4585 -164.6634 4.7027 -11.9151 -1.3519

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