GENERAL INFO

Title: 000010806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -990.014983626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3322 -0.8912 1.4833 5.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0176 -113.6446 -130.4075 -8.4170 3.0380 8.8582

JOB |

Energies

Energy Value Units
SCF Done: -990.014947082 Eh
Zero-point correction 0.267802 Eh
Thermal correction to Energy 0.287845 Eh
Thermal correction to Enthalpy 0.288789 Eh
Thermal correction to Gibbs Free Energy 0.215792 Eh
Sum of electronic and zero-point Energies -989.747145 Eh
Sum of electronic and thermal Energies -989.727103 Eh
Sum of electronic and thermal Enthalpies -989.726158 Eh
Sum of electronic and thermal Free Energies -989.799155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3584 -0.4717 1.5779 5.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6280 -110.7371 -133.8051 -6.5471 7.1445 -0.6886

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