GENERAL INFO

Title: 000122023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 4 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: -1183.90111817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3455 -0.0755 0.0125 4.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.2852 -146.1501 -151.1199 -23.8206 25.4643 3.3906

JOB |

Energies

Energy Value Units
SCF Done: -1183.90112658 Eh
Zero-point correction 0.446267 Eh
Thermal correction to Energy 0.474571 Eh
Thermal correction to Enthalpy 0.475515 Eh
Thermal correction to Gibbs Free Energy 0.382307 Eh
Sum of electronic and zero-point Energies -1183.454859 Eh
Sum of electronic and thermal Energies -1183.426555 Eh
Sum of electronic and thermal Enthalpies -1183.425611 Eh
Sum of electronic and thermal Free Energies -1183.518819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3348 0.3146 -0.0118 4.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6234 -151.6649 -149.2178 33.7196 -17.8634 5.2923

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