GENERAL INFO

Title: 000272915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N3O5
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: -1312.24935401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8674 0.1925 1.5097 1.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2434 -134.5698 -159.8484 7.2823 -9.3330 7.6447

JOB |

Energies

Energy Value Units
SCF Done: -1312.24934133 Eh
Zero-point correction 0.359162 Eh
Thermal correction to Energy 0.385025 Eh
Thermal correction to Enthalpy 0.385969 Eh
Thermal correction to Gibbs Free Energy 0.297150 Eh
Sum of electronic and zero-point Energies -1311.890179 Eh
Sum of electronic and thermal Energies -1311.864317 Eh
Sum of electronic and thermal Enthalpies -1311.863372 Eh
Sum of electronic and thermal Free Energies -1311.952191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7568 -0.4273 1.5204 1.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6719 -141.8986 -168.0052 13.1706 10.1180 -3.1572

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