GENERAL INFO

Title: 000185376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 1
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: -558.583550960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5104 0.2468 1.9923 2.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8982 -71.7037 -82.8279 -0.5549 -4.9130 -3.4365

JOB |

Energies

Energy Value Units
SCF Done: -558.583507688 Eh
Zero-point correction 0.255824 Eh
Thermal correction to Energy 0.270003 Eh
Thermal correction to Enthalpy 0.270947 Eh
Thermal correction to Gibbs Free Energy 0.213881 Eh
Sum of electronic and zero-point Energies -558.327684 Eh
Sum of electronic and thermal Energies -558.313505 Eh
Sum of electronic and thermal Enthalpies -558.312561 Eh
Sum of electronic and thermal Free Energies -558.369627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5580 0.2546 1.9788 2.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9867 -70.7237 -83.4382 0.5645 4.6508 0.3967

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