GENERAL INFO

Title: 000277634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173322
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: -602.593228101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5481 -1.8052 1.1961 2.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8393 -97.3114 -88.9294 -7.7659 -0.0137 4.1493

JOB |

Energies

Energy Value Units
SCF Done: -602.593147016 Eh
Zero-point correction 0.372450 Eh
Thermal correction to Energy 0.391784 Eh
Thermal correction to Enthalpy 0.392728 Eh
Thermal correction to Gibbs Free Energy 0.322853 Eh
Sum of electronic and zero-point Energies -602.220697 Eh
Sum of electronic and thermal Energies -602.201363 Eh
Sum of electronic and thermal Enthalpies -602.200419 Eh
Sum of electronic and thermal Free Energies -602.270294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5021 -1.8781 -1.0994 2.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0483 -97.6326 -88.3815 7.5311 -0.0397 -4.0079

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