GENERAL INFO

Title: 000227417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO
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: -521.756435131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7643 1.2145 -3.5948 3.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3154 -75.1001 -73.1571 -2.1285 14.2189 2.4864

JOB |

Energies

Energy Value Units
SCF Done: -521.756335664 Eh
Zero-point correction 0.277024 Eh
Thermal correction to Energy 0.290103 Eh
Thermal correction to Enthalpy 0.291047 Eh
Thermal correction to Gibbs Free Energy 0.237092 Eh
Sum of electronic and zero-point Energies -521.479312 Eh
Sum of electronic and thermal Energies -521.466233 Eh
Sum of electronic and thermal Enthalpies -521.465289 Eh
Sum of electronic and thermal Free Energies -521.519244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7747 0.8578 3.6945 3.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5340 -74.6656 -73.5132 0.8090 14.3172 -3.0837

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