GENERAL INFO

Title: 000081940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52610
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: -552.782237159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4202 0.9326 0.1643 6.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3032 -65.5290 -69.8196 2.7355 -0.1606 -0.1449

JOB |

Energies

Energy Value Units
SCF Done: -552.782244685 Eh
Zero-point correction 0.163126 Eh
Thermal correction to Energy 0.172753 Eh
Thermal correction to Enthalpy 0.173697 Eh
Thermal correction to Gibbs Free Energy 0.127626 Eh
Sum of electronic and zero-point Energies -552.619119 Eh
Sum of electronic and thermal Energies -552.609492 Eh
Sum of electronic and thermal Enthalpies -552.608548 Eh
Sum of electronic and thermal Free Energies -552.654619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4093 1.0031 -0.1769 6.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3832 -65.5496 -69.8180 -2.7860 -0.1508 0.1489

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