GENERAL INFO

Title: 000260797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO2
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: -551.633667707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2469 1.6879 -0.0004 2.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2950 -63.6916 -72.8289 4.9506 0.0018 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -551.633668229 Eh
Zero-point correction 0.141437 Eh
Thermal correction to Energy 0.149481 Eh
Thermal correction to Enthalpy 0.150425 Eh
Thermal correction to Gibbs Free Energy 0.108427 Eh
Sum of electronic and zero-point Energies -551.492232 Eh
Sum of electronic and thermal Energies -551.484187 Eh
Sum of electronic and thermal Enthalpies -551.483243 Eh
Sum of electronic and thermal Free Energies -551.525242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2644 -1.6748 0.0004 2.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0365 -63.8497 -72.8289 -4.9235 -0.0018 0.0002

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