GENERAL INFO

Title: 000099564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -440.823084503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8883 0.7794 0.4265 4.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1605 -55.9052 -58.4332 1.3799 1.4059 -0.6601

JOB |

Energies

Energy Value Units
SCF Done: -440.823050963 Eh
Zero-point correction 0.175948 Eh
Thermal correction to Energy 0.185204 Eh
Thermal correction to Enthalpy 0.186148 Eh
Thermal correction to Gibbs Free Energy 0.141162 Eh
Sum of electronic and zero-point Energies -440.647102 Eh
Sum of electronic and thermal Energies -440.637847 Eh
Sum of electronic and thermal Enthalpies -440.636903 Eh
Sum of electronic and thermal Free Energies -440.681889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9048 -0.5791 0.5403 4.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8212 -55.9535 -58.5302 1.2109 -1.4950 0.4414

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