GENERAL INFO

Title: 000171322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -864.633281738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2059 -1.8901 0.9698 4.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8351 -111.0384 -112.2968 9.1787 -2.7500 -7.3052

JOB |

Energies

Energy Value Units
SCF Done: -864.633285818 Eh
Zero-point correction 0.352442 Eh
Thermal correction to Energy 0.374023 Eh
Thermal correction to Enthalpy 0.374967 Eh
Thermal correction to Gibbs Free Energy 0.299743 Eh
Sum of electronic and zero-point Energies -864.280844 Eh
Sum of electronic and thermal Energies -864.259263 Eh
Sum of electronic and thermal Enthalpies -864.258318 Eh
Sum of electronic and thermal Free Energies -864.333542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1974 -1.6228 1.3974 4.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8240 -111.5693 -111.1767 9.8379 -2.5236 -6.9708

Report data Creative Commons License
This HTML file Creative Commons License