GENERAL INFO

Title: 000116672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 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: -641.851907998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4002 -0.7265 0.2413 0.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0492 -95.4080 -96.2208 2.8656 3.5398 -3.0425

JOB |

Energies

Energy Value Units
SCF Done: -641.851874440 Eh
Zero-point correction 0.401006 Eh
Thermal correction to Energy 0.421513 Eh
Thermal correction to Enthalpy 0.422457 Eh
Thermal correction to Gibbs Free Energy 0.350651 Eh
Sum of electronic and zero-point Energies -641.450869 Eh
Sum of electronic and thermal Energies -641.430361 Eh
Sum of electronic and thermal Enthalpies -641.429417 Eh
Sum of electronic and thermal Free Energies -641.501223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4136 -0.7246 -0.2234 0.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1145 -95.1330 -96.3810 -2.5252 3.6931 2.9692

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