GENERAL INFO

Title: 000286803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N7O2
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: -1309.17529234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0714 3.5539 -1.7024 4.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5923 -147.5147 -173.7059 18.0323 9.8071 -7.0192

JOB |

Energies

Energy Value Units
SCF Done: -1309.17524695 Eh
Zero-point correction 0.434534 Eh
Thermal correction to Energy 0.463092 Eh
Thermal correction to Enthalpy 0.464036 Eh
Thermal correction to Gibbs Free Energy 0.371732 Eh
Sum of electronic and zero-point Energies -1308.740713 Eh
Sum of electronic and thermal Energies -1308.712155 Eh
Sum of electronic and thermal Enthalpies -1308.711211 Eh
Sum of electronic and thermal Free Energies -1308.803515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0135 3.5042 -1.8362 4.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1142 -149.0986 -173.7071 18.0029 7.8770 -8.6348

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