GENERAL INFO

Title: 000145644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -556.177085939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4521 -2.5367 -0.2327 2.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7200 -69.3716 -81.9280 -2.7414 -0.3054 0.2177

JOB |

Energies

Energy Value Units
SCF Done: -556.177085395 Eh
Zero-point correction 0.212532 Eh
Thermal correction to Energy 0.225137 Eh
Thermal correction to Enthalpy 0.226081 Eh
Thermal correction to Gibbs Free Energy 0.174053 Eh
Sum of electronic and zero-point Energies -555.964554 Eh
Sum of electronic and thermal Energies -555.951949 Eh
Sum of electronic and thermal Enthalpies -555.951004 Eh
Sum of electronic and thermal Free Energies -556.003032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4567 2.5309 0.2818 2.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8337 -69.6293 -81.9150 2.3811 0.1423 0.4665

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