GENERAL INFO

Title: 000277002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174346
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: -602.603234635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6794 1.3897 1.1713 1.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9652 -94.3492 -87.8940 -7.0571 -8.4497 -4.6657

JOB |

Energies

Energy Value Units
SCF Done: -602.603208385 Eh
Zero-point correction 0.373099 Eh
Thermal correction to Energy 0.392458 Eh
Thermal correction to Enthalpy 0.393402 Eh
Thermal correction to Gibbs Free Energy 0.322463 Eh
Sum of electronic and zero-point Energies -602.230110 Eh
Sum of electronic and thermal Energies -602.210751 Eh
Sum of electronic and thermal Enthalpies -602.209806 Eh
Sum of electronic and thermal Free Energies -602.280745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7013 -1.5369 -0.9542 1.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2531 -95.3082 -86.3907 8.1389 7.0595 -3.3014

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