GENERAL INFO

Title: 000103992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83346
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: -515.980041713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9720 0.6377 -0.3670 1.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4344 -62.9213 -65.2254 6.9456 1.6699 -2.1207

JOB |

Energies

Energy Value Units
SCF Done: -515.980044004 Eh
Zero-point correction 0.177625 Eh
Thermal correction to Energy 0.189145 Eh
Thermal correction to Enthalpy 0.190089 Eh
Thermal correction to Gibbs Free Energy 0.138934 Eh
Sum of electronic and zero-point Energies -515.802419 Eh
Sum of electronic and thermal Energies -515.790899 Eh
Sum of electronic and thermal Enthalpies -515.789955 Eh
Sum of electronic and thermal Free Energies -515.841110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9637 0.6058 0.4371 1.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5024 -63.8955 -64.7518 -7.2085 0.6030 2.2679

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