GENERAL INFO

Title: 000058057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35576
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: -767.500803339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -1.1071 2.4899 2.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0468 -101.1105 -101.9627 -1.6238 -0.5617 0.5798

JOB |

Energies

Energy Value Units
SCF Done: -767.500724018 Eh
Zero-point correction 0.335862 Eh
Thermal correction to Energy 0.353836 Eh
Thermal correction to Enthalpy 0.354780 Eh
Thermal correction to Gibbs Free Energy 0.285922 Eh
Sum of electronic and zero-point Energies -767.164862 Eh
Sum of electronic and thermal Energies -767.146888 Eh
Sum of electronic and thermal Enthalpies -767.145944 Eh
Sum of electronic and thermal Free Energies -767.214802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1398 -2.4585 1.1663 2.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9922 -102.6318 -101.2402 0.0707 -1.6619 0.7269

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