GENERAL INFO

Title: 000036830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23558
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: -552.841626696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2915 -5.2210 0.0000 5.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7792 -64.5015 -75.5149 -0.7816 -0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -552.841622831 Eh
Zero-point correction 0.160828 Eh
Thermal correction to Energy 0.171827 Eh
Thermal correction to Enthalpy 0.172772 Eh
Thermal correction to Gibbs Free Energy 0.123749 Eh
Sum of electronic and zero-point Energies -552.680795 Eh
Sum of electronic and thermal Energies -552.669795 Eh
Sum of electronic and thermal Enthalpies -552.668851 Eh
Sum of electronic and thermal Free Energies -552.717874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2658 5.2224 0.0000 5.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7813 -64.5144 -75.5148 -0.8819 0.0005 -0.0001

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