GENERAL INFO

Title: 000208650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121910
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: -950.849038356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4086 6.0626 1.2076 6.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8668 -125.6561 -123.5183 18.2489 1.2077 -5.2643

JOB |

Energies

Energy Value Units
SCF Done: -950.849050400 Eh
Zero-point correction 0.245845 Eh
Thermal correction to Energy 0.263056 Eh
Thermal correction to Enthalpy 0.264000 Eh
Thermal correction to Gibbs Free Energy 0.198342 Eh
Sum of electronic and zero-point Energies -950.603205 Eh
Sum of electronic and thermal Energies -950.585995 Eh
Sum of electronic and thermal Enthalpies -950.585051 Eh
Sum of electronic and thermal Free Energies -950.650709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5998 5.9039 -1.6689 6.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0643 -123.1921 -124.4000 -18.4026 2.7781 5.3581

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