GENERAL INFO

Title: 000227416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143216
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: -521.748994131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8585 2.2468 2.9202 3.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9962 -74.2594 -75.1889 10.2062 10.1826 -0.2696

JOB |

Energies

Energy Value Units
SCF Done: -521.749014213 Eh
Zero-point correction 0.278387 Eh
Thermal correction to Energy 0.291014 Eh
Thermal correction to Enthalpy 0.291958 Eh
Thermal correction to Gibbs Free Energy 0.238846 Eh
Sum of electronic and zero-point Energies -521.470627 Eh
Sum of electronic and thermal Energies -521.458000 Eh
Sum of electronic and thermal Enthalpies -521.457056 Eh
Sum of electronic and thermal Free Energies -521.510168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8487 2.4203 -2.7807 3.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0310 -73.8842 -75.7241 -10.8308 9.5656 0.4363

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