GENERAL INFO

Title: 000213835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N4O3
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: -1222.01537658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1080 -0.7924 -2.4024 5.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5263 -187.2100 -155.0305 37.8783 -11.2236 9.3627

JOB |

Energies

Energy Value Units
SCF Done: -1222.01514204 Eh
Zero-point correction 0.461782 Eh
Thermal correction to Energy 0.486743 Eh
Thermal correction to Enthalpy 0.487688 Eh
Thermal correction to Gibbs Free Energy 0.402371 Eh
Sum of electronic and zero-point Energies -1221.553360 Eh
Sum of electronic and thermal Energies -1221.528399 Eh
Sum of electronic and thermal Enthalpies -1221.527454 Eh
Sum of electronic and thermal Free Energies -1221.612771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1838 -0.8096 2.2299 5.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6567 -181.1163 -153.3719 -41.8172 -7.7665 -4.7064

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