GENERAL INFO

Title: 000272952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N3O7
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: -1463.77690680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3523 5.4890 -6.3592 8.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9373 -194.7167 -171.9209 13.1486 -34.9234 9.5855

JOB |

Energies

Energy Value Units
SCF Done: -1463.77685604 Eh
Zero-point correction 0.386475 Eh
Thermal correction to Energy 0.416912 Eh
Thermal correction to Enthalpy 0.417856 Eh
Thermal correction to Gibbs Free Energy 0.319610 Eh
Sum of electronic and zero-point Energies -1463.390381 Eh
Sum of electronic and thermal Energies -1463.359944 Eh
Sum of electronic and thermal Enthalpies -1463.359000 Eh
Sum of electronic and thermal Free Energies -1463.457246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2156 -4.1944 7.3211 8.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6550 -190.9544 -181.4874 -9.0436 34.6008 12.8285

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