GENERAL INFO

Title: 000094089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -788.616476005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8428 1.2435 -4.9017 5.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0873 -103.1801 -112.9944 4.6519 -8.7447 1.8435

JOB |

Energies

Energy Value Units
SCF Done: -788.616509328 Eh
Zero-point correction 0.344972 Eh
Thermal correction to Energy 0.364368 Eh
Thermal correction to Enthalpy 0.365312 Eh
Thermal correction to Gibbs Free Energy 0.293360 Eh
Sum of electronic and zero-point Energies -788.271538 Eh
Sum of electronic and thermal Energies -788.252142 Eh
Sum of electronic and thermal Enthalpies -788.251197 Eh
Sum of electronic and thermal Free Energies -788.323149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9648 1.2747 -4.8710 5.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3112 -103.6051 -113.6209 4.5942 -8.8211 2.5471

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