GENERAL INFO

Title: 000168513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 3
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: -912.784353838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2967 3.6865 2.8578 4.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5149 -114.8666 -123.1527 -0.9511 3.7780 0.3113

JOB |

Energies

Energy Value Units
SCF Done: -912.784334304 Eh
Zero-point correction 0.238787 Eh
Thermal correction to Energy 0.255651 Eh
Thermal correction to Enthalpy 0.256595 Eh
Thermal correction to Gibbs Free Energy 0.192899 Eh
Sum of electronic and zero-point Energies -912.545547 Eh
Sum of electronic and thermal Energies -912.528683 Eh
Sum of electronic and thermal Enthalpies -912.527739 Eh
Sum of electronic and thermal Free Energies -912.591436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8256 -3.5464 -2.9302 4.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6584 -114.5239 -122.9059 -0.9271 -4.0644 1.2383

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