GENERAL INFO

Title: 000107809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 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: -894.227405806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8923 4.8570 -0.1917 8.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1985 -109.6993 -114.8026 -11.0893 1.2279 1.1620

JOB |

Energies

Energy Value Units
SCF Done: -894.227405415 Eh
Zero-point correction 0.207414 Eh
Thermal correction to Energy 0.221460 Eh
Thermal correction to Enthalpy 0.222404 Eh
Thermal correction to Gibbs Free Energy 0.166438 Eh
Sum of electronic and zero-point Energies -894.019991 Eh
Sum of electronic and thermal Energies -894.005946 Eh
Sum of electronic and thermal Enthalpies -894.005002 Eh
Sum of electronic and thermal Free Energies -894.060968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8111 4.9709 0.1725 8.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6622 -109.6953 -114.7915 10.5879 1.1270 -1.2071

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