GENERAL INFO

Title: 000197233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1071.72798707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1262 -1.0441 0.4811 1.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3109 -148.0488 -145.2008 -13.5433 -10.5051 10.9987

JOB |

Energies

Energy Value Units
SCF Done: -1071.72798481 Eh
Zero-point correction 0.447994 Eh
Thermal correction to Energy 0.472889 Eh
Thermal correction to Enthalpy 0.473833 Eh
Thermal correction to Gibbs Free Energy 0.392987 Eh
Sum of electronic and zero-point Energies -1071.279991 Eh
Sum of electronic and thermal Energies -1071.255096 Eh
Sum of electronic and thermal Enthalpies -1071.254151 Eh
Sum of electronic and thermal Free Energies -1071.334997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2808 -0.0246 0.9737 1.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8307 -123.8858 -156.9971 -11.0970 1.9968 3.6494

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