GENERAL INFO

Title: 000297086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O4
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: -1222.27143669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3855 3.9710 1.5958 4.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4248 -163.9923 -151.0615 19.4164 9.6062 4.0681

JOB |

Energies

Energy Value Units
SCF Done: -1222.27140212 Eh
Zero-point correction 0.391168 Eh
Thermal correction to Energy 0.414895 Eh
Thermal correction to Enthalpy 0.415839 Eh
Thermal correction to Gibbs Free Energy 0.335332 Eh
Sum of electronic and zero-point Energies -1221.880234 Eh
Sum of electronic and thermal Energies -1221.856507 Eh
Sum of electronic and thermal Enthalpies -1221.855563 Eh
Sum of electronic and thermal Free Energies -1221.936070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3599 -4.0369 1.4280 4.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1092 -163.9029 -151.7626 19.6345 -8.6289 -4.1373

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