GENERAL INFO

Title: 000115667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -483.674156275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2521 2.5426 0.4945 2.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7219 -71.6587 -67.8205 -3.5839 -1.3040 -2.0806

JOB |

Energies

Energy Value Units
SCF Done: -483.674154099 Eh
Zero-point correction 0.270311 Eh
Thermal correction to Energy 0.282992 Eh
Thermal correction to Enthalpy 0.283936 Eh
Thermal correction to Gibbs Free Energy 0.231957 Eh
Sum of electronic and zero-point Energies -483.403843 Eh
Sum of electronic and thermal Energies -483.391163 Eh
Sum of electronic and thermal Enthalpies -483.390218 Eh
Sum of electronic and thermal Free Energies -483.442197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2473 2.5701 -0.3266 2.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7250 -71.9343 -67.5714 3.6776 -1.1096 1.8199

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