GENERAL INFO

Title: 000256208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163124
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: -475.554978018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8498 -1.3096 -0.0369 1.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5792 -65.5966 -59.1164 -9.6016 -0.1198 -0.3718

JOB |

Energies

Energy Value Units
SCF Done: -475.554953504 Eh
Zero-point correction 0.127465 Eh
Thermal correction to Energy 0.136574 Eh
Thermal correction to Enthalpy 0.137518 Eh
Thermal correction to Gibbs Free Energy 0.092375 Eh
Sum of electronic and zero-point Energies -475.427489 Eh
Sum of electronic and thermal Energies -475.418379 Eh
Sum of electronic and thermal Enthalpies -475.417435 Eh
Sum of electronic and thermal Free Energies -475.462578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9267 -1.2570 0.0054 1.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4575 -66.7837 -59.1014 8.3303 -0.0050 -0.0040

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