GENERAL INFO

Title: 000262647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N3O5
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: -1310.90424074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5060 -11.6081 -3.1781 12.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1545 -165.1893 -175.1866 4.4527 28.8476 13.1758

JOB |

Energies

Energy Value Units
SCF Done: -1310.90423439 Eh
Zero-point correction 0.335845 Eh
Thermal correction to Energy 0.359788 Eh
Thermal correction to Enthalpy 0.360732 Eh
Thermal correction to Gibbs Free Energy 0.276193 Eh
Sum of electronic and zero-point Energies -1310.568389 Eh
Sum of electronic and thermal Energies -1310.544446 Eh
Sum of electronic and thermal Enthalpies -1310.543502 Eh
Sum of electronic and thermal Free Energies -1310.628041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4991 -11.6594 2.6274 12.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3316 -168.1364 -163.8273 -3.4299 30.2778 -12.9487

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