GENERAL INFO

Title: 000277008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174333
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: -602.614966160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1849 -1.2544 0.7603 1.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2857 -91.8768 -86.0922 -3.4185 4.8837 0.6776

JOB |

Energies

Energy Value Units
SCF Done: -602.614929345 Eh
Zero-point correction 0.371777 Eh
Thermal correction to Energy 0.391017 Eh
Thermal correction to Enthalpy 0.391961 Eh
Thermal correction to Gibbs Free Energy 0.322713 Eh
Sum of electronic and zero-point Energies -602.243153 Eh
Sum of electronic and thermal Energies -602.223912 Eh
Sum of electronic and thermal Enthalpies -602.222968 Eh
Sum of electronic and thermal Free Energies -602.292216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1390 1.3232 -0.7119 1.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0346 -92.1281 -86.0228 4.0133 -4.7269 0.5695

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