GENERAL INFO

Title: 000147656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 4 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: -1145.65459068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0617 0.7206 -0.1269 5.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9522 -150.1226 -149.2117 17.0987 8.6967 -4.9874

JOB |

Energies

Energy Value Units
SCF Done: -1145.65458462 Eh
Zero-point correction 0.429952 Eh
Thermal correction to Energy 0.455165 Eh
Thermal correction to Enthalpy 0.456109 Eh
Thermal correction to Gibbs Free Energy 0.371005 Eh
Sum of electronic and zero-point Energies -1145.224632 Eh
Sum of electronic and thermal Energies -1145.199420 Eh
Sum of electronic and thermal Enthalpies -1145.198476 Eh
Sum of electronic and thermal Free Energies -1145.283579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8976 -3.9440 -1.4818 5.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0532 -110.1571 -144.4085 5.9074 0.4708 4.7760

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