GENERAL INFO

Title: 000078661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52939
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: -874.695678047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2409 5.4627 -1.3761 5.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1017 -114.5100 -109.6285 28.1604 -4.2071 4.5798

JOB |

Energies

Energy Value Units
SCF Done: -874.695723561 Eh
Zero-point correction 0.233767 Eh
Thermal correction to Energy 0.249938 Eh
Thermal correction to Enthalpy 0.250883 Eh
Thermal correction to Gibbs Free Energy 0.189238 Eh
Sum of electronic and zero-point Energies -874.461957 Eh
Sum of electronic and thermal Energies -874.445785 Eh
Sum of electronic and thermal Enthalpies -874.444841 Eh
Sum of electronic and thermal Free Energies -874.506486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6630 5.6155 1.1392 5.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2020 -121.3076 -109.1182 -25.8793 -2.9955 -3.9732

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