GENERAL INFO

Title: 000002055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -950.841690773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7411 0.0951 2.6525 3.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3928 -129.5773 -120.7540 -4.5082 16.4343 -0.3898

JOB |

Energies

Energy Value Units
SCF Done: -950.841691703 Eh
Zero-point correction 0.242474 Eh
Thermal correction to Energy 0.260367 Eh
Thermal correction to Enthalpy 0.261311 Eh
Thermal correction to Gibbs Free Energy 0.195122 Eh
Sum of electronic and zero-point Energies -950.599218 Eh
Sum of electronic and thermal Energies -950.581325 Eh
Sum of electronic and thermal Enthalpies -950.580380 Eh
Sum of electronic and thermal Free Energies -950.646570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7387 0.0700 -2.6549 3.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7596 -129.5069 -120.6762 4.9070 16.2669 0.5015

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