GENERAL INFO

Title: 000274188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170137
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: -1427.90293811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6484 3.1907 2.0069 5.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8403 -149.8191 -175.1428 10.1846 3.8987 -1.6240

JOB |

Energies

Energy Value Units
SCF Done: -1427.90301611 Eh
Zero-point correction 0.415572 Eh
Thermal correction to Energy 0.444442 Eh
Thermal correction to Enthalpy 0.445386 Eh
Thermal correction to Gibbs Free Energy 0.350150 Eh
Sum of electronic and zero-point Energies -1427.487444 Eh
Sum of electronic and thermal Energies -1427.458574 Eh
Sum of electronic and thermal Enthalpies -1427.457630 Eh
Sum of electronic and thermal Free Energies -1427.552867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8584 -4.2910 -1.5892 5.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1440 -157.0279 -174.6601 -18.0126 -1.5625 -4.0945

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