GENERAL INFO

Title: 000255824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO
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: -597.833447940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1071 -1.4306 3.2399 3.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2851 -84.9512 -82.4614 -2.7031 11.7548 0.1481

JOB |

Energies

Energy Value Units
SCF Done: -597.833472375 Eh
Zero-point correction 0.288152 Eh
Thermal correction to Energy 0.301625 Eh
Thermal correction to Enthalpy 0.302570 Eh
Thermal correction to Gibbs Free Energy 0.249342 Eh
Sum of electronic and zero-point Energies -597.545320 Eh
Sum of electronic and thermal Energies -597.531847 Eh
Sum of electronic and thermal Enthalpies -597.530903 Eh
Sum of electronic and thermal Free Energies -597.584131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0139 -1.6792 3.1497 3.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5196 -84.7987 -83.7028 -3.7177 11.7051 -0.0909

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