GENERAL INFO

Title: 000266008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N3O4
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: -1234.59013991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9048 -2.1565 -1.3434 2.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3286 -181.3307 -153.1142 9.6019 -11.0447 12.7469

JOB |

Energies

Energy Value Units
SCF Done: -1234.59006709 Eh
Zero-point correction 0.310517 Eh
Thermal correction to Energy 0.331483 Eh
Thermal correction to Enthalpy 0.332427 Eh
Thermal correction to Gibbs Free Energy 0.258519 Eh
Sum of electronic and zero-point Energies -1234.279551 Eh
Sum of electronic and thermal Energies -1234.258584 Eh
Sum of electronic and thermal Enthalpies -1234.257640 Eh
Sum of electronic and thermal Free Energies -1234.331549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1488 2.0311 -1.3527 2.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7070 -150.4719 -155.8552 17.4600 17.8140 -1.9335

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