GENERAL INFO

Title: 000045537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31739
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: -750.263198393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8673 -0.0650 0.7974 1.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2633 -83.3041 -106.6400 2.0775 -2.9246 0.4771

JOB |

Energies

Energy Value Units
SCF Done: -750.263187549 Eh
Zero-point correction 0.323688 Eh
Thermal correction to Energy 0.341566 Eh
Thermal correction to Enthalpy 0.342510 Eh
Thermal correction to Gibbs Free Energy 0.277934 Eh
Sum of electronic and zero-point Energies -749.939500 Eh
Sum of electronic and thermal Energies -749.921622 Eh
Sum of electronic and thermal Enthalpies -749.920677 Eh
Sum of electronic and thermal Free Energies -749.985254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8850 0.0541 0.7784 1.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0898 -83.3080 -106.6573 2.0953 2.8366 -0.2795

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