GENERAL INFO

Title: 000029482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22382
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: -552.800668815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9323 3.9997 0.0001 5.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8071 -68.0321 -72.1101 -14.8334 0.0003 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -552.800670490 Eh
Zero-point correction 0.159917 Eh
Thermal correction to Energy 0.171498 Eh
Thermal correction to Enthalpy 0.172442 Eh
Thermal correction to Gibbs Free Energy 0.122431 Eh
Sum of electronic and zero-point Energies -552.640753 Eh
Sum of electronic and thermal Energies -552.629173 Eh
Sum of electronic and thermal Enthalpies -552.628229 Eh
Sum of electronic and thermal Free Energies -552.678239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4518 5.0447 0.0001 5.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9274 -78.4992 -72.1105 -13.3319 -0.0003 0.0009

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