GENERAL INFO

Title: 000000950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1225
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: -440.751671489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5187 4.1998 0.0511 4.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7655 -59.3032 -60.6279 10.0671 0.1193 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -440.751670361 Eh
Zero-point correction 0.173567 Eh
Thermal correction to Energy 0.182961 Eh
Thermal correction to Enthalpy 0.183905 Eh
Thermal correction to Gibbs Free Energy 0.139496 Eh
Sum of electronic and zero-point Energies -440.578103 Eh
Sum of electronic and thermal Energies -440.568709 Eh
Sum of electronic and thermal Enthalpies -440.567765 Eh
Sum of electronic and thermal Free Energies -440.612174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5039 -4.2054 0.0055 4.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2842 -59.5889 -60.6281 9.5233 -0.0104 0.0093

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