GENERAL INFO

Title: 000072923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45276
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: -440.823159013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5286 1.4362 -1.0869 2.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8572 -52.4522 -60.5209 6.0689 0.5699 1.8173

JOB |

Energies

Energy Value Units
SCF Done: -440.823178266 Eh
Zero-point correction 0.174682 Eh
Thermal correction to Energy 0.184533 Eh
Thermal correction to Enthalpy 0.185477 Eh
Thermal correction to Gibbs Free Energy 0.138007 Eh
Sum of electronic and zero-point Energies -440.648496 Eh
Sum of electronic and thermal Energies -440.638645 Eh
Sum of electronic and thermal Enthalpies -440.637701 Eh
Sum of electronic and thermal Free Energies -440.685171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5074 -1.6107 0.8449 2.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6010 -53.1182 -59.7350 -5.2122 -1.7263 3.0077

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