GENERAL INFO

Title: 000200844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 1
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: -675.117448692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6720 1.6054 -0.3872 1.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7780 -92.3974 -100.4842 8.2684 2.7039 1.4406

JOB |

Energies

Energy Value Units
SCF Done: -675.117444090 Eh
Zero-point correction 0.322472 Eh
Thermal correction to Energy 0.337915 Eh
Thermal correction to Enthalpy 0.338859 Eh
Thermal correction to Gibbs Free Energy 0.277680 Eh
Sum of electronic and zero-point Energies -674.794972 Eh
Sum of electronic and thermal Energies -674.779529 Eh
Sum of electronic and thermal Enthalpies -674.778585 Eh
Sum of electronic and thermal Free Energies -674.839764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6790 1.6021 0.3889 1.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5830 -92.4050 -100.5085 -7.9764 2.7576 -1.4112

Report data Creative Commons License
This HTML file Creative Commons License