GENERAL INFO

Title: 000017537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 1 O 2
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: -676.560851797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6012 -1.3790 1.5014 2.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3949 -95.3963 -95.8468 3.5535 0.6688 2.6662

JOB |

Energies

Energy Value Units
SCF Done: -676.560725356 Eh
Zero-point correction 0.353839 Eh
Thermal correction to Energy 0.373833 Eh
Thermal correction to Enthalpy 0.374777 Eh
Thermal correction to Gibbs Free Energy 0.301157 Eh
Sum of electronic and zero-point Energies -676.206886 Eh
Sum of electronic and thermal Energies -676.186892 Eh
Sum of electronic and thermal Enthalpies -676.185948 Eh
Sum of electronic and thermal Free Energies -676.259568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0608 1.1168 1.4640 2.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6225 -96.0593 -95.9204 -1.5750 -1.6563 -2.1966

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