GENERAL INFO

Title: 000104095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83320
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: -880.639642430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8268 -0.3024 -0.7812 1.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5443 -113.0748 -109.2991 2.1267 2.0365 -3.5417

JOB |

Energies

Energy Value Units
SCF Done: -880.639581074 Eh
Zero-point correction 0.344091 Eh
Thermal correction to Energy 0.364354 Eh
Thermal correction to Enthalpy 0.365298 Eh
Thermal correction to Gibbs Free Energy 0.294242 Eh
Sum of electronic and zero-point Energies -880.295490 Eh
Sum of electronic and thermal Energies -880.275227 Eh
Sum of electronic and thermal Enthalpies -880.274283 Eh
Sum of electronic and thermal Free Energies -880.345339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8201 0.2589 -0.8036 1.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5110 -112.7863 -109.2937 2.5662 -1.7686 3.5755

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