GENERAL INFO

Title: 000173313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107653
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: -556.037545669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 -2.7902 3.0349 4.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2915 -70.0209 -81.2409 2.1466 -6.1148 0.5374

JOB |

Energies

Energy Value Units
SCF Done: -556.037481693 Eh
Zero-point correction 0.209984 Eh
Thermal correction to Energy 0.222875 Eh
Thermal correction to Enthalpy 0.223819 Eh
Thermal correction to Gibbs Free Energy 0.170386 Eh
Sum of electronic and zero-point Energies -555.827498 Eh
Sum of electronic and thermal Energies -555.814607 Eh
Sum of electronic and thermal Enthalpies -555.813663 Eh
Sum of electronic and thermal Free Energies -555.867096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0428 2.2744 -3.4382 4.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1366 -70.3882 -81.3767 -1.0644 6.0851 -0.9963

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