GENERAL INFO

Title: 000097685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -515.942732401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.6471 5.9046 6.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2255 -62.9605 -71.2649 -0.0002 0.0002 -0.0851

JOB |

Energies

Energy Value Units
SCF Done: -515.942739390 Eh
Zero-point correction 0.177276 Eh
Thermal correction to Energy 0.188450 Eh
Thermal correction to Enthalpy 0.189394 Eh
Thermal correction to Gibbs Free Energy 0.138441 Eh
Sum of electronic and zero-point Energies -515.765463 Eh
Sum of electronic and thermal Energies -515.754290 Eh
Sum of electronic and thermal Enthalpies -515.753345 Eh
Sum of electronic and thermal Free Energies -515.804298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.4707 -0.0143 6.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2228 -68.4824 -64.2871 0.0000 -0.0009 -0.0028

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