GENERAL INFO

Title: 000079250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 1
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: -478.883324832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2349 -1.1982 0.0024 2.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8895 -65.2185 -69.1420 1.7092 0.0031 -0.0145

JOB |

Energies

Energy Value Units
SCF Done: -478.883323214 Eh
Zero-point correction 0.179565 Eh
Thermal correction to Energy 0.189995 Eh
Thermal correction to Enthalpy 0.190939 Eh
Thermal correction to Gibbs Free Energy 0.142985 Eh
Sum of electronic and zero-point Energies -478.703758 Eh
Sum of electronic and thermal Energies -478.693328 Eh
Sum of electronic and thermal Enthalpies -478.692384 Eh
Sum of electronic and thermal Free Energies -478.740338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2597 -1.1505 0.0008 2.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7715 -65.2152 -69.1419 2.3973 0.0033 -0.0096

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