GENERAL INFO

Title: 000108115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84558
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: -515.923771510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1069 -0.9475 0.5575 1.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7601 -58.2601 -69.4120 -6.0461 -3.3152 -3.4301

JOB |

Energies

Energy Value Units
SCF Done: -515.923776228 Eh
Zero-point correction 0.177352 Eh
Thermal correction to Energy 0.188528 Eh
Thermal correction to Enthalpy 0.189472 Eh
Thermal correction to Gibbs Free Energy 0.140128 Eh
Sum of electronic and zero-point Energies -515.746424 Eh
Sum of electronic and thermal Energies -515.735249 Eh
Sum of electronic and thermal Enthalpies -515.734304 Eh
Sum of electronic and thermal Free Energies -515.783649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1015 -0.9471 -0.5592 1.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5291 -58.5044 -69.5017 5.9199 -3.0705 3.5211

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