GENERAL INFO

Title: 000176516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106778
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: -864.703323495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3031 1.2416 2.6191 3.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7320 -127.2714 -113.0467 14.2823 0.8563 -7.3604

JOB |

Energies

Energy Value Units
SCF Done: -864.703263611 Eh
Zero-point correction 0.356233 Eh
Thermal correction to Energy 0.376034 Eh
Thermal correction to Enthalpy 0.376979 Eh
Thermal correction to Gibbs Free Energy 0.308377 Eh
Sum of electronic and zero-point Energies -864.347030 Eh
Sum of electronic and thermal Energies -864.327229 Eh
Sum of electronic and thermal Enthalpies -864.326285 Eh
Sum of electronic and thermal Free Energies -864.394886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2571 -1.1725 -2.6718 3.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5174 -131.1690 -112.2003 -10.9624 -0.3056 -5.6646

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