GENERAL INFO

Title: 000066025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -514.805588507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0224 1.0466 0.0193 2.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9157 -62.9408 -68.5321 4.4161 0.0146 0.0622

JOB |

Energies

Energy Value Units
SCF Done: -514.805588807 Eh
Zero-point correction 0.156443 Eh
Thermal correction to Energy 0.166473 Eh
Thermal correction to Enthalpy 0.167418 Eh
Thermal correction to Gibbs Free Energy 0.119965 Eh
Sum of electronic and zero-point Energies -514.649145 Eh
Sum of electronic and thermal Energies -514.639115 Eh
Sum of electronic and thermal Enthalpies -514.638171 Eh
Sum of electronic and thermal Free Energies -514.685624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0245 -1.0428 0.0152 2.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4647 -62.9732 -68.5326 4.2354 -0.0033 -0.0373

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