GENERAL INFO

Title: 000043137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -827.369903554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0970 -1.5530 -2.5033 3.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9200 -112.7443 -122.2129 2.9025 3.5799 4.5205

JOB |

Energies

Energy Value Units
SCF Done: -827.369892314 Eh
Zero-point correction 0.345140 Eh
Thermal correction to Energy 0.363332 Eh
Thermal correction to Enthalpy 0.364276 Eh
Thermal correction to Gibbs Free Energy 0.295492 Eh
Sum of electronic and zero-point Energies -827.024753 Eh
Sum of electronic and thermal Energies -827.006561 Eh
Sum of electronic and thermal Enthalpies -827.005616 Eh
Sum of electronic and thermal Free Energies -827.074401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0691 -2.4096 -1.7297 3.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9380 -110.7484 -124.3530 3.4673 1.5027 -0.4798

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