GENERAL INFO

Title: 000111236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88586
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: -478.865456571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9834 0.0000 3.5303 4.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1440 -60.0854 -69.9295 0.0090 5.6695 0.0197

JOB |

Energies

Energy Value Units
SCF Done: -478.865454756 Eh
Zero-point correction 0.178073 Eh
Thermal correction to Energy 0.188223 Eh
Thermal correction to Enthalpy 0.189167 Eh
Thermal correction to Gibbs Free Energy 0.141139 Eh
Sum of electronic and zero-point Energies -478.687382 Eh
Sum of electronic and thermal Energies -478.677232 Eh
Sum of electronic and thermal Enthalpies -478.676288 Eh
Sum of electronic and thermal Free Energies -478.724315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0228 -0.0063 3.5079 4.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8133 -60.0853 -70.5621 0.0191 -4.6126 -0.0031

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