GENERAL INFO

Title: 000117188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 3
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: -825.438359658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4082 -1.9140 3.5235 4.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1816 -105.0200 -100.2547 -5.7139 9.1818 5.5733

JOB |

Energies

Energy Value Units
SCF Done: -825.438346798 Eh
Zero-point correction 0.326836 Eh
Thermal correction to Energy 0.347038 Eh
Thermal correction to Enthalpy 0.347982 Eh
Thermal correction to Gibbs Free Energy 0.275104 Eh
Sum of electronic and zero-point Energies -825.111510 Eh
Sum of electronic and thermal Energies -825.091309 Eh
Sum of electronic and thermal Enthalpies -825.090364 Eh
Sum of electronic and thermal Free Energies -825.163243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1604 2.0036 3.4933 4.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7491 -105.9671 -100.5607 -5.6895 -8.3820 -6.1629

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