GENERAL INFO

Title: 000136747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69339
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: -516.006460738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5246 -1.2254 -0.0011 2.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6078 -67.0168 -67.3202 1.2581 -0.0017 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -516.006469293 Eh
Zero-point correction 0.177539 Eh
Thermal correction to Energy 0.188374 Eh
Thermal correction to Enthalpy 0.189318 Eh
Thermal correction to Gibbs Free Energy 0.139441 Eh
Sum of electronic and zero-point Energies -515.828930 Eh
Sum of electronic and thermal Energies -515.818096 Eh
Sum of electronic and thermal Enthalpies -515.817151 Eh
Sum of electronic and thermal Free Energies -515.867028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4749 -1.3224 0.0011 2.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0595 -66.9823 -67.3201 -0.0501 -0.0030 -0.0015

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