GENERAL INFO

Title: 000246342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO
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: -481.241712689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1736 2.7609 -1.5691 3.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4970 -70.2686 -66.2858 5.9430 -4.4033 3.5168

JOB |

Energies

Energy Value Units
SCF Done: -481.241775904 Eh
Zero-point correction 0.220959 Eh
Thermal correction to Energy 0.234221 Eh
Thermal correction to Enthalpy 0.235165 Eh
Thermal correction to Gibbs Free Energy 0.180281 Eh
Sum of electronic and zero-point Energies -481.020817 Eh
Sum of electronic and thermal Energies -481.007555 Eh
Sum of electronic and thermal Enthalpies -481.006611 Eh
Sum of electronic and thermal Free Energies -481.061495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9642 3.4442 1.4205 3.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4403 -74.4219 -66.0453 -3.5842 -2.5410 -4.6465

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