GENERAL INFO

Title: 000142643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76222
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: -552.801145210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4474 -1.6222 -0.9763 1.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6969 -65.6315 -72.3477 8.7001 10.8170 -0.3579

JOB |

Energies

Energy Value Units
SCF Done: -552.801159655 Eh
Zero-point correction 0.159141 Eh
Thermal correction to Energy 0.170900 Eh
Thermal correction to Enthalpy 0.171844 Eh
Thermal correction to Gibbs Free Energy 0.120985 Eh
Sum of electronic and zero-point Energies -552.642019 Eh
Sum of electronic and thermal Energies -552.630260 Eh
Sum of electronic and thermal Enthalpies -552.629315 Eh
Sum of electronic and thermal Free Energies -552.680175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3906 1.7760 0.6924 1.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2488 -64.2466 -73.7149 -9.7732 -9.6959 -1.3946

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