GENERAL INFO

Title: 000201943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -935.116551159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.2801 3.5976 2.2195 21.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5307 -99.9881 -112.7157 -0.2091 -6.8093 -1.0188

JOB |

Energies

Energy Value Units
SCF Done: -935.116656089 Eh
Zero-point correction 0.352730 Eh
Thermal correction to Energy 0.373590 Eh
Thermal correction to Enthalpy 0.374534 Eh
Thermal correction to Gibbs Free Energy 0.301569 Eh
Sum of electronic and zero-point Energies -934.763926 Eh
Sum of electronic and thermal Energies -934.743066 Eh
Sum of electronic and thermal Enthalpies -934.742122 Eh
Sum of electronic and thermal Free Energies -934.815088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.9382 -2.5171 -2.1272 20.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6603 -99.5068 -113.0372 -2.8080 4.4903 0.6829

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