GENERAL INFO

Title: 000070660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46888
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: -742.167503745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9543 -2.4411 0.8584 4.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5778 -100.4020 -92.8759 -12.3516 4.4545 -5.1007

JOB |

Energies

Energy Value Units
SCF Done: -742.167505419 Eh
Zero-point correction 0.181705 Eh
Thermal correction to Energy 0.195449 Eh
Thermal correction to Enthalpy 0.196393 Eh
Thermal correction to Gibbs Free Energy 0.140144 Eh
Sum of electronic and zero-point Energies -741.985800 Eh
Sum of electronic and thermal Energies -741.972056 Eh
Sum of electronic and thermal Enthalpies -741.971112 Eh
Sum of electronic and thermal Free Energies -742.027361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9228 2.5072 0.8117 4.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7537 -100.5192 -93.1680 -12.1577 -4.1450 5.1595

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