GENERAL INFO

Title: 000200983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -749.447128370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0704 -6.4176 -3.4402 8.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7235 -95.6228 -89.9120 2.3794 -1.7026 -12.0187

JOB |

Energies

Energy Value Units
SCF Done: -749.447167726 Eh
Zero-point correction 0.316966 Eh
Thermal correction to Energy 0.333410 Eh
Thermal correction to Enthalpy 0.334354 Eh
Thermal correction to Gibbs Free Energy 0.273779 Eh
Sum of electronic and zero-point Energies -749.130202 Eh
Sum of electronic and thermal Energies -749.113758 Eh
Sum of electronic and thermal Enthalpies -749.112814 Eh
Sum of electronic and thermal Free Energies -749.173389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4367 -5.9944 -3.6335 8.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7908 -97.6423 -88.8874 -0.0248 -0.4906 -11.6385

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