GENERAL INFO

Title: 000106467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 3 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: -858.799248811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5639 1.1245 -1.0929 2.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5189 -67.2225 -109.9790 7.7473 -1.8455 -0.1227

JOB |

Energies

Energy Value Units
SCF Done: -858.799295147 Eh
Zero-point correction 0.324128 Eh
Thermal correction to Energy 0.343712 Eh
Thermal correction to Enthalpy 0.344656 Eh
Thermal correction to Gibbs Free Energy 0.275670 Eh
Sum of electronic and zero-point Energies -858.475167 Eh
Sum of electronic and thermal Energies -858.455583 Eh
Sum of electronic and thermal Enthalpies -858.454639 Eh
Sum of electronic and thermal Free Energies -858.523625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9621 -1.3086 -0.0219 1.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9675 -69.8623 -110.3591 7.9465 0.2127 0.0279

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