GENERAL INFO

Title: 000090329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57419
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: -552.834026626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8072 -2.5617 0.0000 2.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9021 -65.3871 -72.0068 -1.5279 0.0029 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -552.834024421 Eh
Zero-point correction 0.161397 Eh
Thermal correction to Energy 0.171920 Eh
Thermal correction to Enthalpy 0.172864 Eh
Thermal correction to Gibbs Free Energy 0.125330 Eh
Sum of electronic and zero-point Energies -552.672628 Eh
Sum of electronic and thermal Energies -552.662104 Eh
Sum of electronic and thermal Enthalpies -552.661160 Eh
Sum of electronic and thermal Free Energies -552.708694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8395 -2.5513 0.0000 2.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9024 -65.9090 -72.0068 1.3084 0.0031 0.0001

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