GENERAL INFO

Title: 000059107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 4 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: -1110.94805890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7788 -2.7737 -1.2947 5.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8658 -174.8092 -154.9735 36.5439 0.8121 -2.9985

JOB |

Energies

Energy Value Units
SCF Done: -1110.94809607 Eh
Zero-point correction 0.477590 Eh
Thermal correction to Energy 0.503847 Eh
Thermal correction to Enthalpy 0.504791 Eh
Thermal correction to Gibbs Free Energy 0.417835 Eh
Sum of electronic and zero-point Energies -1110.470506 Eh
Sum of electronic and thermal Energies -1110.444249 Eh
Sum of electronic and thermal Enthalpies -1110.443305 Eh
Sum of electronic and thermal Free Energies -1110.530261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8218 -2.7551 -1.1693 5.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0245 -175.2224 -154.9353 37.1610 0.6727 -2.1396

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