GENERAL INFO

Title: 000170262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -513.573474188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7324 -0.2237 0.0589 10.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1635 -59.1152 -63.2890 2.8463 0.3749 0.3131

JOB |

Energies

Energy Value Units
SCF Done: -513.573477171 Eh
Zero-point correction 0.134459 Eh
Thermal correction to Energy 0.143596 Eh
Thermal correction to Enthalpy 0.144541 Eh
Thermal correction to Gibbs Free Energy 0.098971 Eh
Sum of electronic and zero-point Energies -513.439018 Eh
Sum of electronic and thermal Energies -513.429881 Eh
Sum of electronic and thermal Enthalpies -513.428937 Eh
Sum of electronic and thermal Free Energies -513.474506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7343 0.1069 0.0397 10.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5280 -59.0512 -63.2938 2.7101 -0.3428 -0.2892

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