GENERAL INFO

Title: 000113720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 O 2
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: -636.132475256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4183 1.0663 -0.7108 1.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4515 -84.8925 -90.6813 0.4612 -3.7713 2.7483

JOB |

Energies

Energy Value Units
SCF Done: -636.132463168 Eh
Zero-point correction 0.308353 Eh
Thermal correction to Energy 0.323598 Eh
Thermal correction to Enthalpy 0.324543 Eh
Thermal correction to Gibbs Free Energy 0.265179 Eh
Sum of electronic and zero-point Energies -635.824110 Eh
Sum of electronic and thermal Energies -635.808865 Eh
Sum of electronic and thermal Enthalpies -635.807921 Eh
Sum of electronic and thermal Free Energies -635.867284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4544 1.0204 0.7049 1.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4391 -85.0476 -90.6580 -0.6068 -3.7577 -2.8298

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