GENERAL INFO

Title: 000089684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -880.797327311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2203 1.2477 1.0084 2.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4614 -122.3689 -110.9917 -1.9181 -2.4026 3.1360

JOB |

Energies

Energy Value Units
SCF Done: -880.797364601 Eh
Zero-point correction 0.347439 Eh
Thermal correction to Energy 0.366633 Eh
Thermal correction to Enthalpy 0.367577 Eh
Thermal correction to Gibbs Free Energy 0.299909 Eh
Sum of electronic and zero-point Energies -880.449925 Eh
Sum of electronic and thermal Energies -880.430731 Eh
Sum of electronic and thermal Enthalpies -880.429787 Eh
Sum of electronic and thermal Free Energies -880.497455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1455 -1.4477 -0.8087 2.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2546 -121.4383 -112.3965 2.4200 2.3937 4.6371

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