GENERAL INFO

Title: 000113959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87338
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: -640.652313394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3585 -0.1024 0.7807 0.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6288 -93.6205 -95.9572 -0.9590 3.1186 1.3041

JOB |

Energies

Energy Value Units
SCF Done: -640.652245555 Eh
Zero-point correction 0.381340 Eh
Thermal correction to Energy 0.399524 Eh
Thermal correction to Enthalpy 0.400468 Eh
Thermal correction to Gibbs Free Energy 0.330982 Eh
Sum of electronic and zero-point Energies -640.270906 Eh
Sum of electronic and thermal Energies -640.252722 Eh
Sum of electronic and thermal Enthalpies -640.251777 Eh
Sum of electronic and thermal Free Energies -640.321264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3812 -0.1481 -0.7627 0.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7242 -93.8177 -95.6399 1.0150 3.1289 -1.4965

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