GENERAL INFO

Title: 000209975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -750.266369225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7937 3.9066 -3.3719 6.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4910 -110.5631 -102.2897 2.3206 -4.5242 3.8311

JOB |

Energies

Energy Value Units
SCF Done: -750.266387858 Eh
Zero-point correction 0.321083 Eh
Thermal correction to Energy 0.339328 Eh
Thermal correction to Enthalpy 0.340272 Eh
Thermal correction to Gibbs Free Energy 0.273369 Eh
Sum of electronic and zero-point Energies -749.945305 Eh
Sum of electronic and thermal Energies -749.927060 Eh
Sum of electronic and thermal Enthalpies -749.926116 Eh
Sum of electronic and thermal Free Energies -749.993019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4041 0.0571 -0.0580 6.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8149 -93.9048 -103.3313 -6.0491 1.4092 1.7081

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