GENERAL INFO

Title: 000108113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 2 O 2
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: -874.507993431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0655 0.5928 -0.0007 9.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2553 -93.4136 -120.1995 -21.9397 0.0025 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -874.507957400 Eh
Zero-point correction 0.221978 Eh
Thermal correction to Energy 0.236497 Eh
Thermal correction to Enthalpy 0.237441 Eh
Thermal correction to Gibbs Free Energy 0.180142 Eh
Sum of electronic and zero-point Energies -874.285980 Eh
Sum of electronic and thermal Energies -874.271460 Eh
Sum of electronic and thermal Enthalpies -874.270516 Eh
Sum of electronic and thermal Free Energies -874.327815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0525 0.7654 0.0007 9.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6690 -94.1600 -120.1990 21.7794 0.0026 -0.0009

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