GENERAL INFO

Title: 000016661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 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: -742.060173191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9318 5.5724 -1.3180 6.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9889 -98.2310 -88.6794 -10.8300 4.6879 -1.8388

JOB |

Energies

Energy Value Units
SCF Done: -742.060167054 Eh
Zero-point correction 0.182504 Eh
Thermal correction to Energy 0.195513 Eh
Thermal correction to Enthalpy 0.196457 Eh
Thermal correction to Gibbs Free Energy 0.140722 Eh
Sum of electronic and zero-point Energies -741.877663 Eh
Sum of electronic and thermal Energies -741.864654 Eh
Sum of electronic and thermal Enthalpies -741.863710 Eh
Sum of electronic and thermal Free Energies -741.919445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2009 5.6265 -0.1446 6.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0438 -95.3454 -89.9576 11.8792 2.0898 4.3462

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