GENERAL INFO

Title: 000147600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80748
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: -557.413284280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8799 2.9538 2.5859 4.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6698 -83.1535 -75.2630 -4.2570 -5.5750 -1.9676

JOB |

Energies

Energy Value Units
SCF Done: -557.413319516 Eh
Zero-point correction 0.235094 Eh
Thermal correction to Energy 0.248880 Eh
Thermal correction to Enthalpy 0.249824 Eh
Thermal correction to Gibbs Free Energy 0.193729 Eh
Sum of electronic and zero-point Energies -557.178226 Eh
Sum of electronic and thermal Energies -557.164440 Eh
Sum of electronic and thermal Enthalpies -557.163496 Eh
Sum of electronic and thermal Free Energies -557.219590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8233 3.6012 1.5937 4.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3345 -78.1315 -80.7419 6.2966 1.2836 -4.8567

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