GENERAL INFO

Title: 000060268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -787.374594262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1211 0.0021 -1.5426 4.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6817 -90.0876 -107.2700 -7.6093 6.0852 -4.5578

JOB |

Energies

Energy Value Units
SCF Done: -787.374607847 Eh
Zero-point correction 0.321709 Eh
Thermal correction to Energy 0.340484 Eh
Thermal correction to Enthalpy 0.341428 Eh
Thermal correction to Gibbs Free Energy 0.272578 Eh
Sum of electronic and zero-point Energies -787.052899 Eh
Sum of electronic and thermal Energies -787.034124 Eh
Sum of electronic and thermal Enthalpies -787.033180 Eh
Sum of electronic and thermal Free Energies -787.102030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1288 -0.8245 1.2794 4.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0729 -92.1812 -105.6129 10.3216 0.2656 6.7452

Report data Creative Commons License
This HTML file Creative Commons License