GENERAL INFO

Title: 000192952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114340
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: -556.154748526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3753 -1.9244 -0.6183 3.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2778 -77.6109 -76.5035 2.3147 0.0606 1.1972

JOB |

Energies

Energy Value Units
SCF Done: -556.154711811 Eh
Zero-point correction 0.213549 Eh
Thermal correction to Energy 0.225699 Eh
Thermal correction to Enthalpy 0.226643 Eh
Thermal correction to Gibbs Free Energy 0.173360 Eh
Sum of electronic and zero-point Energies -555.941162 Eh
Sum of electronic and thermal Energies -555.929013 Eh
Sum of electronic and thermal Enthalpies -555.928068 Eh
Sum of electronic and thermal Free Energies -555.981352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4278 -1.9474 -0.2011 3.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1782 -76.7333 -77.6514 -2.2712 -0.6489 -1.3838

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