GENERAL INFO

Title: 000297858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N3O6
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: -1427.91428558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4952 -2.3181 -0.4423 2.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8344 -169.1039 -160.5178 14.1053 -3.3715 -4.0195

JOB |

Energies

Energy Value Units
SCF Done: -1427.91415101 Eh
Zero-point correction 0.415313 Eh
Thermal correction to Energy 0.442421 Eh
Thermal correction to Enthalpy 0.443365 Eh
Thermal correction to Gibbs Free Energy 0.353337 Eh
Sum of electronic and zero-point Energies -1427.498838 Eh
Sum of electronic and thermal Energies -1427.471730 Eh
Sum of electronic and thermal Enthalpies -1427.470786 Eh
Sum of electronic and thermal Free Energies -1427.560814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4143 -2.0497 -1.2675 2.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7068 -166.8175 -165.1422 16.0489 1.2308 -5.6126

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