GENERAL INFO

Title: 000092363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60046
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: -478.919177394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7387 -4.0679 -0.0586 4.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2158 -60.3854 -68.9247 -12.4559 0.1629 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -478.919166738 Eh
Zero-point correction 0.179306 Eh
Thermal correction to Energy 0.190159 Eh
Thermal correction to Enthalpy 0.191103 Eh
Thermal correction to Gibbs Free Energy 0.142585 Eh
Sum of electronic and zero-point Energies -478.739860 Eh
Sum of electronic and thermal Energies -478.729008 Eh
Sum of electronic and thermal Enthalpies -478.728063 Eh
Sum of electronic and thermal Free Energies -478.776582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5214 4.1540 0.0620 4.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8762 -61.9715 -68.9237 12.6157 -0.1738 0.0080

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