GENERAL INFO

Title: 000083173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -874.702559667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4174 1.0288 -1.6448 8.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4227 -105.1265 -113.8704 -3.5173 11.6630 2.8808

JOB |

Energies

Energy Value Units
SCF Done: -874.702574262 Eh
Zero-point correction 0.233966 Eh
Thermal correction to Energy 0.250093 Eh
Thermal correction to Enthalpy 0.251038 Eh
Thermal correction to Gibbs Free Energy 0.186829 Eh
Sum of electronic and zero-point Energies -874.468608 Eh
Sum of electronic and thermal Energies -874.452481 Eh
Sum of electronic and thermal Enthalpies -874.451537 Eh
Sum of electronic and thermal Free Energies -874.515745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3920 -2.0422 -0.1685 8.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3487 -113.9978 -104.3175 -12.3824 0.3543 0.0408

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