GENERAL INFO

Title: 000072899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 2
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: -551.689279820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3087 2.5712 -0.0003 2.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1088 -60.9484 -73.2999 -9.2346 0.0010 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -551.689288112 Eh
Zero-point correction 0.141445 Eh
Thermal correction to Energy 0.150677 Eh
Thermal correction to Enthalpy 0.151621 Eh
Thermal correction to Gibbs Free Energy 0.106713 Eh
Sum of electronic and zero-point Energies -551.547843 Eh
Sum of electronic and thermal Energies -551.538612 Eh
Sum of electronic and thermal Enthalpies -551.537667 Eh
Sum of electronic and thermal Free Energies -551.582575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2657 -2.5926 0.0003 2.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5553 -61.4121 -73.2999 9.0688 -0.0009 -0.0007

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