GENERAL INFO

Title: 000243464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O6
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: -1443.76615410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0034 0.0000 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4960 -180.0203 -141.6213 0.0495 -0.5856 -0.1206

JOB |

Energies

Energy Value Units
SCF Done: -1443.76615070 Eh
Zero-point correction 0.397519 Eh
Thermal correction to Energy 0.427615 Eh
Thermal correction to Enthalpy 0.428559 Eh
Thermal correction to Gibbs Free Energy 0.333004 Eh
Sum of electronic and zero-point Energies -1443.368632 Eh
Sum of electronic and thermal Energies -1443.338536 Eh
Sum of electronic and thermal Enthalpies -1443.337592 Eh
Sum of electronic and thermal Free Energies -1443.433146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0034 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4743 -141.6412 -180.0227 0.0644 0.0027 -0.0013

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