GENERAL INFO

Title: 000113490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -767.522417146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8301 1.2705 5.3214 6.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8472 -101.6244 -106.8118 5.6719 -0.2802 3.4083

JOB |

Energies

Energy Value Units
SCF Done: -767.522404545 Eh
Zero-point correction 0.330723 Eh
Thermal correction to Energy 0.351141 Eh
Thermal correction to Enthalpy 0.352086 Eh
Thermal correction to Gibbs Free Energy 0.279967 Eh
Sum of electronic and zero-point Energies -767.191681 Eh
Sum of electronic and thermal Energies -767.171263 Eh
Sum of electronic and thermal Enthalpies -767.170319 Eh
Sum of electronic and thermal Free Energies -767.242438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0449 -1.3773 -5.1738 6.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7521 -100.5277 -108.1466 -5.8570 -0.1384 3.3769

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