GENERAL INFO

Title: 000028864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1070.54497021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1717 -1.9243 4.7315 6.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0636 -141.3905 -148.5025 3.2612 -6.6043 -0.3955

JOB |

Energies

Energy Value Units
SCF Done: -1070.54492739 Eh
Zero-point correction 0.428865 Eh
Thermal correction to Energy 0.452549 Eh
Thermal correction to Enthalpy 0.453494 Eh
Thermal correction to Gibbs Free Energy 0.373642 Eh
Sum of electronic and zero-point Energies -1070.116062 Eh
Sum of electronic and thermal Energies -1070.092378 Eh
Sum of electronic and thermal Enthalpies -1070.091434 Eh
Sum of electronic and thermal Free Energies -1070.171286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1427 3.1740 4.0258 6.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6810 -141.5732 -148.3925 4.4994 4.1944 -1.6732

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