GENERAL INFO

Title: 000027978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -559.782423610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3367 -3.9975 -1.9043 4.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7108 -87.7233 -78.8933 -4.3345 -0.1354 -3.8769

JOB |

Energies

Energy Value Units
SCF Done: -559.782406435 Eh
Zero-point correction 0.281013 Eh
Thermal correction to Energy 0.295173 Eh
Thermal correction to Enthalpy 0.296117 Eh
Thermal correction to Gibbs Free Energy 0.240241 Eh
Sum of electronic and zero-point Energies -559.501394 Eh
Sum of electronic and thermal Energies -559.487233 Eh
Sum of electronic and thermal Enthalpies -559.486289 Eh
Sum of electronic and thermal Free Energies -559.542165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0909 -4.3430 0.9213 4.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1928 -89.8408 -77.6461 3.3815 0.7093 1.2736

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