GENERAL INFO

Title: 000095662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -863.464740203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8862 1.5282 -1.4001 3.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7546 -117.5506 -116.7386 -5.2892 -2.9727 -5.5569

JOB |

Energies

Energy Value Units
SCF Done: -863.464725709 Eh
Zero-point correction 0.334027 Eh
Thermal correction to Energy 0.353293 Eh
Thermal correction to Enthalpy 0.354238 Eh
Thermal correction to Gibbs Free Energy 0.283459 Eh
Sum of electronic and zero-point Energies -863.130698 Eh
Sum of electronic and thermal Energies -863.111432 Eh
Sum of electronic and thermal Enthalpies -863.110488 Eh
Sum of electronic and thermal Free Energies -863.181267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9497 1.4308 1.3701 3.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3840 -117.2793 -116.9924 6.6457 -3.0277 5.2996

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