GENERAL INFO

Title: 000091882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -639.487598722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7806 1.1277 -3.4149 3.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7732 -94.9938 -98.1096 0.2812 6.2721 3.2351

JOB |

Energies

Energy Value Units
SCF Done: -639.487570001 Eh
Zero-point correction 0.360134 Eh
Thermal correction to Energy 0.377287 Eh
Thermal correction to Enthalpy 0.378231 Eh
Thermal correction to Gibbs Free Energy 0.317148 Eh
Sum of electronic and zero-point Energies -639.127436 Eh
Sum of electronic and thermal Energies -639.110283 Eh
Sum of electronic and thermal Enthalpies -639.109339 Eh
Sum of electronic and thermal Free Energies -639.170422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8799 1.5798 -3.2051 3.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5740 -96.0028 -97.4791 -0.3305 6.0028 3.8193

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