GENERAL INFO

Title: 000001308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1144.49086282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7823 3.4426 0.8205 5.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4422 -116.0160 -156.1965 9.0260 32.6531 12.5521

JOB |

Energies

Energy Value Units
SCF Done: -1144.49081859 Eh
Zero-point correction 0.407118 Eh
Thermal correction to Energy 0.433278 Eh
Thermal correction to Enthalpy 0.434222 Eh
Thermal correction to Gibbs Free Energy 0.346672 Eh
Sum of electronic and zero-point Energies -1144.083701 Eh
Sum of electronic and thermal Energies -1144.057541 Eh
Sum of electronic and thermal Enthalpies -1144.056597 Eh
Sum of electronic and thermal Free Energies -1144.144146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2010 3.9396 1.0317 5.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0248 -119.8770 -157.9653 13.1149 34.1899 8.1562

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