GENERAL INFO

Title: 000276971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23NO
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: -524.097208501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0143 -1.2805 0.8870 1.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0928 -86.5648 -78.1461 -7.6565 4.5428 0.1478

JOB |

Energies

Energy Value Units
SCF Done: -524.097188158 Eh
Zero-point correction 0.317828 Eh
Thermal correction to Energy 0.334327 Eh
Thermal correction to Enthalpy 0.335272 Eh
Thermal correction to Gibbs Free Energy 0.271632 Eh
Sum of electronic and zero-point Energies -523.779360 Eh
Sum of electronic and thermal Energies -523.762861 Eh
Sum of electronic and thermal Enthalpies -523.761917 Eh
Sum of electronic and thermal Free Energies -523.825556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0354 1.3176 0.8047 1.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2605 -86.5326 -77.7493 -7.6361 -4.2270 0.4961

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