GENERAL INFO

Title: 000048507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30269
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: -558.942037784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9735 1.0453 0.0063 4.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9095 -63.9066 -75.1602 -1.8240 -0.5339 -0.4927

JOB |

Energies

Energy Value Units
SCF Done: -558.942015297 Eh
Zero-point correction 0.271367 Eh
Thermal correction to Energy 0.285446 Eh
Thermal correction to Enthalpy 0.286390 Eh
Thermal correction to Gibbs Free Energy 0.231832 Eh
Sum of electronic and zero-point Energies -558.670648 Eh
Sum of electronic and thermal Energies -558.656569 Eh
Sum of electronic and thermal Enthalpies -558.655625 Eh
Sum of electronic and thermal Free Energies -558.710184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2044 1.1284 0.0529 3.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9044 -63.9939 -75.1902 -1.0718 0.1858 -0.1671

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