GENERAL INFO

Title: 000271691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171830
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: -912.761785763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0275 1.5674 -0.8290 9.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0696 -111.3427 -117.7487 3.1623 -4.0378 -0.5041

JOB |

Energies

Energy Value Units
SCF Done: -912.761816275 Eh
Zero-point correction 0.240638 Eh
Thermal correction to Energy 0.256734 Eh
Thermal correction to Enthalpy 0.257678 Eh
Thermal correction to Gibbs Free Energy 0.194890 Eh
Sum of electronic and zero-point Energies -912.521178 Eh
Sum of electronic and thermal Energies -912.505082 Eh
Sum of electronic and thermal Enthalpies -912.504138 Eh
Sum of electronic and thermal Free Energies -912.566926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9503 -1.9449 0.8634 9.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9120 -111.7936 -117.5932 -3.9607 4.4129 -0.7968

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