GENERAL INFO

Title: 000041320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 N 2 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: -695.901063077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0554 -2.0978 -2.3336 5.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8424 -101.7605 -102.3690 14.3563 18.8491 0.1004

JOB |

Energies

Energy Value Units
SCF Done: -695.901003472 Eh
Zero-point correction 0.393193 Eh
Thermal correction to Energy 0.414000 Eh
Thermal correction to Enthalpy 0.414945 Eh
Thermal correction to Gibbs Free Energy 0.338368 Eh
Sum of electronic and zero-point Energies -695.507810 Eh
Sum of electronic and thermal Energies -695.487003 Eh
Sum of electronic and thermal Enthalpies -695.486059 Eh
Sum of electronic and thermal Free Energies -695.562636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0605 1.4936 -2.7523 5.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2560 -101.3215 -102.7906 -11.9320 20.4449 -0.4431

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