GENERAL INFO

Title: 000264663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N4O2
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: -1145.67909700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8346 -2.4423 2.1318 4.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8536 -146.2557 -155.4315 15.2226 -0.7879 -1.9237

JOB |

Energies

Energy Value Units
SCF Done: -1145.67901044 Eh
Zero-point correction 0.436983 Eh
Thermal correction to Energy 0.459725 Eh
Thermal correction to Enthalpy 0.460669 Eh
Thermal correction to Gibbs Free Energy 0.385297 Eh
Sum of electronic and zero-point Energies -1145.242027 Eh
Sum of electronic and thermal Energies -1145.219285 Eh
Sum of electronic and thermal Enthalpies -1145.218341 Eh
Sum of electronic and thermal Free Energies -1145.293714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6674 -2.6770 -2.0646 4.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1263 -143.4931 -155.6329 -13.1094 -0.7448 1.5658

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