GENERAL INFO

Title: 000046390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -873.593186090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0425 -0.2567 -0.0030 1.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5952 -98.4513 -114.3642 -1.2802 -0.2409 0.7935

JOB |

Energies

Energy Value Units
SCF Done: -873.593175706 Eh
Zero-point correction 0.213189 Eh
Thermal correction to Energy 0.227735 Eh
Thermal correction to Enthalpy 0.228679 Eh
Thermal correction to Gibbs Free Energy 0.170776 Eh
Sum of electronic and zero-point Energies -873.379986 Eh
Sum of electronic and thermal Energies -873.365440 Eh
Sum of electronic and thermal Enthalpies -873.364496 Eh
Sum of electronic and thermal Free Energies -873.422400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0364 0.2799 -0.0043 1.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6786 -98.4344 -114.4050 0.9433 0.0023 -0.0068

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