GENERAL INFO

Title: 000141362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 N 1 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: -640.701865227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5116 2.7503 2.6157 3.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1892 -97.8346 -96.8320 15.9373 16.4231 -1.3299

JOB |

Energies

Energy Value Units
SCF Done: -640.701954863 Eh
Zero-point correction 0.379544 Eh
Thermal correction to Energy 0.399684 Eh
Thermal correction to Enthalpy 0.400628 Eh
Thermal correction to Gibbs Free Energy 0.326809 Eh
Sum of electronic and zero-point Energies -640.322410 Eh
Sum of electronic and thermal Energies -640.302271 Eh
Sum of electronic and thermal Enthalpies -640.301326 Eh
Sum of electronic and thermal Free Energies -640.375146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5009 -3.3695 1.7504 3.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2658 -98.8282 -95.5995 20.1195 -11.6219 0.4047

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