GENERAL INFO

Title: 000243257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27NO
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: -602.596971217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3372 -0.7942 0.6587 2.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9799 -94.1071 -86.4372 -1.9445 -3.6102 -0.6759

JOB |

Energies

Energy Value Units
SCF Done: -602.596977978 Eh
Zero-point correction 0.372004 Eh
Thermal correction to Energy 0.391182 Eh
Thermal correction to Enthalpy 0.392126 Eh
Thermal correction to Gibbs Free Energy 0.322743 Eh
Sum of electronic and zero-point Energies -602.224974 Eh
Sum of electronic and thermal Energies -602.205796 Eh
Sum of electronic and thermal Enthalpies -602.204852 Eh
Sum of electronic and thermal Free Energies -602.274235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4123 0.4945 -0.6818 2.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7473 -93.5808 -87.3292 3.2101 2.6192 1.5783

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