GENERAL INFO

Title: 000048721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30141
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: -880.763667788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0499 -0.9764 -0.3156 1.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6940 -114.4556 -124.2505 -4.8712 -1.2320 1.0381

JOB |

Energies

Energy Value Units
SCF Done: -880.763640699 Eh
Zero-point correction 0.343870 Eh
Thermal correction to Energy 0.364573 Eh
Thermal correction to Enthalpy 0.365517 Eh
Thermal correction to Gibbs Free Energy 0.294207 Eh
Sum of electronic and zero-point Energies -880.419771 Eh
Sum of electronic and thermal Energies -880.399068 Eh
Sum of electronic and thermal Enthalpies -880.398124 Eh
Sum of electronic and thermal Free Energies -880.469433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5223 1.3560 0.2087 1.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0628 -119.5527 -124.0559 5.2516 1.8089 0.5106

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