GENERAL INFO

Title: 000158001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94751
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: -742.089965909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5260 0.4787 -1.6934 7.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2179 -82.4534 -94.4473 2.3032 3.9897 3.5116

JOB |

Energies

Energy Value Units
SCF Done: -742.089971349 Eh
Zero-point correction 0.184048 Eh
Thermal correction to Energy 0.196555 Eh
Thermal correction to Enthalpy 0.197499 Eh
Thermal correction to Gibbs Free Energy 0.144377 Eh
Sum of electronic and zero-point Energies -741.905924 Eh
Sum of electronic and thermal Energies -741.893417 Eh
Sum of electronic and thermal Enthalpies -741.892472 Eh
Sum of electronic and thermal Free Energies -741.945594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5186 0.7274 1.6368 7.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3422 -82.7139 -94.3057 -2.3241 4.1444 -3.6145

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