GENERAL INFO

Title: 000121266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92578
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: -935.113165236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6430 -4.1866 4.4000 14.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0437 -108.8212 -110.2976 -16.3491 -1.0741 2.8841

JOB |

Energies

Energy Value Units
SCF Done: -935.113139775 Eh
Zero-point correction 0.352368 Eh
Thermal correction to Energy 0.373291 Eh
Thermal correction to Enthalpy 0.374235 Eh
Thermal correction to Gibbs Free Energy 0.301528 Eh
Sum of electronic and zero-point Energies -934.760772 Eh
Sum of electronic and thermal Energies -934.739849 Eh
Sum of electronic and thermal Enthalpies -934.738905 Eh
Sum of electronic and thermal Free Energies -934.811612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9591 4.3783 3.9934 12.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8409 -109.5057 -110.4608 -15.7727 -4.1099 -2.4096

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