GENERAL INFO

Title: 000143283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75723
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: -911.487875632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5941 3.7375 0.0758 8.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8892 -112.8683 -114.1278 10.5050 13.1934 -0.5262

JOB |

Energies

Energy Value Units
SCF Done: -911.487870971 Eh
Zero-point correction 0.216050 Eh
Thermal correction to Energy 0.231572 Eh
Thermal correction to Enthalpy 0.232516 Eh
Thermal correction to Gibbs Free Energy 0.171525 Eh
Sum of electronic and zero-point Energies -911.271821 Eh
Sum of electronic and thermal Energies -911.256299 Eh
Sum of electronic and thermal Enthalpies -911.255355 Eh
Sum of electronic and thermal Free Energies -911.316345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6230 -3.1094 1.9643 8.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9339 -113.3878 -113.3053 -16.7318 -4.3163 -0.3121

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