GENERAL INFO

Title: 000036765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -557.386371360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0329 0.0835 0.0019 2.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7741 -76.9894 -77.8318 -0.8802 -3.7301 -0.6596

JOB |

Energies

Energy Value Units
SCF Done: -557.386381590 Eh
Zero-point correction 0.236431 Eh
Thermal correction to Energy 0.249299 Eh
Thermal correction to Enthalpy 0.250243 Eh
Thermal correction to Gibbs Free Energy 0.196502 Eh
Sum of electronic and zero-point Energies -557.149950 Eh
Sum of electronic and thermal Energies -557.137083 Eh
Sum of electronic and thermal Enthalpies -557.136139 Eh
Sum of electronic and thermal Free Energies -557.189880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0340 -0.0246 -0.0433 2.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4423 -77.0825 -77.8230 1.5029 3.2313 -0.6798

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