GENERAL INFO

Title: 000203062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1107.63579156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5553 -4.1926 -1.2036 4.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7660 -147.8411 -151.2619 12.6239 15.2072 2.0737

JOB |

Energies

Energy Value Units
SCF Done: -1107.63572216 Eh
Zero-point correction 0.423157 Eh
Thermal correction to Energy 0.448411 Eh
Thermal correction to Enthalpy 0.449356 Eh
Thermal correction to Gibbs Free Energy 0.363852 Eh
Sum of electronic and zero-point Energies -1107.212565 Eh
Sum of electronic and thermal Energies -1107.187311 Eh
Sum of electronic and thermal Enthalpies -1107.186367 Eh
Sum of electronic and thermal Free Energies -1107.271870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2176 -4.3287 -0.7445 4.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0727 -139.0769 -153.0218 -23.0560 6.2134 -0.2055

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