GENERAL INFO

Title: 000095673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60770
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: -873.510303559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7820 7.2488 0.1239 10.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4008 -103.3257 -111.2048 3.2766 -1.0488 -1.3270

JOB |

Energies

Energy Value Units
SCF Done: -873.510312793 Eh
Zero-point correction 0.212873 Eh
Thermal correction to Energy 0.227736 Eh
Thermal correction to Enthalpy 0.228680 Eh
Thermal correction to Gibbs Free Energy 0.170518 Eh
Sum of electronic and zero-point Energies -873.297440 Eh
Sum of electronic and thermal Energies -873.282577 Eh
Sum of electronic and thermal Enthalpies -873.281632 Eh
Sum of electronic and thermal Free Energies -873.339795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8695 7.1535 -0.1294 10.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6561 -103.6409 -111.2281 -2.8980 -1.0511 1.3096

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