GENERAL INFO

Title: 000154672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97521
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: -880.630094375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3833 -3.1577 4.6990 5.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0541 -99.1293 -122.3799 -5.7084 1.3853 -1.7819

JOB |

Energies

Energy Value Units
SCF Done: -880.630078892 Eh
Zero-point correction 0.341831 Eh
Thermal correction to Energy 0.361984 Eh
Thermal correction to Enthalpy 0.362928 Eh
Thermal correction to Gibbs Free Energy 0.290332 Eh
Sum of electronic and zero-point Energies -880.288248 Eh
Sum of electronic and thermal Energies -880.268095 Eh
Sum of electronic and thermal Enthalpies -880.267150 Eh
Sum of electronic and thermal Free Energies -880.339747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1265 -2.6427 -4.7394 5.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0447 -101.5727 -122.6069 6.1256 0.6835 2.1214

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