GENERAL INFO

Title: 000092616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -911.564811010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8417 5.7414 -1.4943 11.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2122 -119.8666 -113.2357 2.3176 -2.1379 -2.4845

JOB |

Energies

Energy Value Units
SCF Done: -911.564806714 Eh
Zero-point correction 0.218441 Eh
Thermal correction to Energy 0.233912 Eh
Thermal correction to Enthalpy 0.234857 Eh
Thermal correction to Gibbs Free Energy 0.174389 Eh
Sum of electronic and zero-point Energies -911.346365 Eh
Sum of electronic and thermal Energies -911.330894 Eh
Sum of electronic and thermal Enthalpies -911.329950 Eh
Sum of electronic and thermal Free Energies -911.390418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8244 -5.9155 0.7354 11.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8199 -117.0215 -116.1204 2.6221 0.9328 4.2997

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