GENERAL INFO

Title: 000277773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177456
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: -551.629840952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6040 0.4863 0.0004 3.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5600 -70.9116 -70.2023 12.0455 0.0043 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -551.629829076 Eh
Zero-point correction 0.138158 Eh
Thermal correction to Energy 0.148811 Eh
Thermal correction to Enthalpy 0.149755 Eh
Thermal correction to Gibbs Free Energy 0.099913 Eh
Sum of electronic and zero-point Energies -551.491671 Eh
Sum of electronic and thermal Energies -551.481018 Eh
Sum of electronic and thermal Enthalpies -551.480074 Eh
Sum of electronic and thermal Free Energies -551.529916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5856 0.6073 0.0001 3.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5929 -71.7517 -70.2022 -12.0831 0.0001 -0.0003

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