GENERAL INFO

Title: 000270437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O7
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: -1447.76598102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6524 -0.8989 5.8837 6.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4247 -165.8193 -179.5639 -2.9866 10.8613 5.7668

JOB |

Energies

Energy Value Units
SCF Done: -1447.76595553 Eh
Zero-point correction 0.401441 Eh
Thermal correction to Energy 0.429661 Eh
Thermal correction to Enthalpy 0.430605 Eh
Thermal correction to Gibbs Free Energy 0.336642 Eh
Sum of electronic and zero-point Energies -1447.364514 Eh
Sum of electronic and thermal Energies -1447.336294 Eh
Sum of electronic and thermal Enthalpies -1447.335350 Eh
Sum of electronic and thermal Free Energies -1447.429313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7355 -1.0171 5.8403 6.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3655 -165.9796 -179.3040 -3.3187 10.7726 5.8093

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