GENERAL INFO

Title: 000079759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -552.833561982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0624 0.5284 -0.0024 0.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5618 -66.5360 -72.0196 5.6833 0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -552.833556072 Eh
Zero-point correction 0.161380 Eh
Thermal correction to Energy 0.171896 Eh
Thermal correction to Enthalpy 0.172841 Eh
Thermal correction to Gibbs Free Energy 0.125253 Eh
Sum of electronic and zero-point Energies -552.672176 Eh
Sum of electronic and thermal Energies -552.661660 Eh
Sum of electronic and thermal Enthalpies -552.660716 Eh
Sum of electronic and thermal Free Energies -552.708303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0778 -0.5264 0.0023 0.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2413 -66.9033 -72.0194 -5.3745 0.0032 -0.0009

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