GENERAL INFO

Title: 000248889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O3
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: -912.717142662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9113 -1.5124 0.9034 2.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5168 -102.3292 -115.3773 -0.9384 -0.0557 2.2675

JOB |

Energies

Energy Value Units
SCF Done: -912.717139437 Eh
Zero-point correction 0.238848 Eh
Thermal correction to Energy 0.254431 Eh
Thermal correction to Enthalpy 0.255375 Eh
Thermal correction to Gibbs Free Energy 0.192785 Eh
Sum of electronic and zero-point Energies -912.478292 Eh
Sum of electronic and thermal Energies -912.462708 Eh
Sum of electronic and thermal Enthalpies -912.461764 Eh
Sum of electronic and thermal Free Energies -912.524355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9384 1.4775 -0.9030 2.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4196 -102.3260 -115.5610 1.0475 -0.3344 2.1614

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