GENERAL INFO

Title: 000268757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO2
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: -475.544177299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8468 3.5292 -1.7571 4.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9398 -59.6858 -62.4789 4.5493 -4.0286 2.7540

JOB |

Energies

Energy Value Units
SCF Done: -475.544173374 Eh
Zero-point correction 0.127281 Eh
Thermal correction to Energy 0.136216 Eh
Thermal correction to Enthalpy 0.137160 Eh
Thermal correction to Gibbs Free Energy 0.092696 Eh
Sum of electronic and zero-point Energies -475.416892 Eh
Sum of electronic and thermal Energies -475.407958 Eh
Sum of electronic and thermal Enthalpies -475.407014 Eh
Sum of electronic and thermal Free Energies -475.451477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9600 3.8593 -0.4664 4.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0820 -60.8852 -60.3711 5.7925 -2.2137 2.7279

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