GENERAL INFO

Title: 000051299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -558.942321417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4305 -2.5927 0.3749 9.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1063 -57.5696 -74.4554 -0.3752 -1.4074 1.9863

JOB |

Energies

Energy Value Units
SCF Done: -558.942342925 Eh
Zero-point correction 0.271683 Eh
Thermal correction to Energy 0.285564 Eh
Thermal correction to Enthalpy 0.286508 Eh
Thermal correction to Gibbs Free Energy 0.231745 Eh
Sum of electronic and zero-point Energies -558.670660 Eh
Sum of electronic and thermal Energies -558.656779 Eh
Sum of electronic and thermal Enthalpies -558.655835 Eh
Sum of electronic and thermal Free Energies -558.710598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7485 -2.5454 0.2148 9.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1614 -58.0287 -74.5911 -0.6373 -0.7677 1.5742

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