GENERAL INFO

Title: 000097991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62251
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: -556.162945811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7422 -3.1738 0.5852 4.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6565 -79.9361 -71.8825 -20.3748 -1.5334 -1.9869

JOB |

Energies

Energy Value Units
SCF Done: -556.162930210 Eh
Zero-point correction 0.212240 Eh
Thermal correction to Energy 0.225256 Eh
Thermal correction to Enthalpy 0.226200 Eh
Thermal correction to Gibbs Free Energy 0.170953 Eh
Sum of electronic and zero-point Energies -555.950690 Eh
Sum of electronic and thermal Energies -555.937675 Eh
Sum of electronic and thermal Enthalpies -555.936730 Eh
Sum of electronic and thermal Free Energies -555.991978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5418 3.1145 1.3324 4.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3227 -82.2769 -71.8509 -20.5965 -3.4790 -1.1683

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