GENERAL INFO

Title: 000125305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 N 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -750.552194536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8428 -2.6647 0.8609 14.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9829 -122.5031 -118.8588 -3.3108 9.2622 1.6148

JOB |

Energies

Energy Value Units
SCF Done: -750.552138918 Eh
Zero-point correction 0.394515 Eh
Thermal correction to Energy 0.415322 Eh
Thermal correction to Enthalpy 0.416266 Eh
Thermal correction to Gibbs Free Energy 0.344391 Eh
Sum of electronic and zero-point Energies -750.157623 Eh
Sum of electronic and thermal Energies -750.136817 Eh
Sum of electronic and thermal Enthalpies -750.135873 Eh
Sum of electronic and thermal Free Energies -750.207748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2284 -2.6615 -1.6647 14.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6662 -121.8335 -120.5142 2.4267 11.4432 -2.1725

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