GENERAL INFO

Title: 000087744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -805.965963740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1449 4.8904 -0.8140 6.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9577 -70.9041 -103.5292 18.9269 -4.2961 -3.3159

JOB |

Energies

Energy Value Units
SCF Done: -805.965975625 Eh
Zero-point correction 0.352495 Eh
Thermal correction to Energy 0.373008 Eh
Thermal correction to Enthalpy 0.373952 Eh
Thermal correction to Gibbs Free Energy 0.302699 Eh
Sum of electronic and zero-point Energies -805.613480 Eh
Sum of electronic and thermal Energies -805.592968 Eh
Sum of electronic and thermal Enthalpies -805.592024 Eh
Sum of electronic and thermal Free Energies -805.663277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1020 5.3558 0.0138 6.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1462 -62.9609 -104.0025 -22.1076 0.0218 0.0404

Report data Creative Commons License
This HTML file Creative Commons License