GENERAL INFO

Title: 000101043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81086
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: -640.699752535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0819 -0.2599 3.6250 3.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9135 -96.0982 -102.4065 0.8027 -2.6380 -0.3035

JOB |

Energies

Energy Value Units
SCF Done: -640.699746139 Eh
Zero-point correction 0.376831 Eh
Thermal correction to Energy 0.396651 Eh
Thermal correction to Enthalpy 0.397595 Eh
Thermal correction to Gibbs Free Energy 0.330733 Eh
Sum of electronic and zero-point Energies -640.322915 Eh
Sum of electronic and thermal Energies -640.303095 Eh
Sum of electronic and thermal Enthalpies -640.302151 Eh
Sum of electronic and thermal Free Energies -640.369013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1821 -0.9104 3.5145 3.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0223 -96.2561 -102.1835 1.0662 -2.8844 0.8293

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