GENERAL INFO

Title: 000276947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.663260028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4580 0.1885 -0.7064 2.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4548 -67.1837 -67.8941 -1.4527 1.4360 -4.1124

JOB |

Energies

Energy Value Units
SCF Done: -483.663314819 Eh
Zero-point correction 0.270386 Eh
Thermal correction to Energy 0.282997 Eh
Thermal correction to Enthalpy 0.283941 Eh
Thermal correction to Gibbs Free Energy 0.231326 Eh
Sum of electronic and zero-point Energies -483.392929 Eh
Sum of electronic and thermal Energies -483.380318 Eh
Sum of electronic and thermal Enthalpies -483.379374 Eh
Sum of electronic and thermal Free Energies -483.431989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3648 0.7730 -0.6220 2.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8293 -71.9005 -63.6786 1.9068 -2.6705 -0.2490

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