GENERAL INFO

Title: 000021092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14549
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: -558.571893517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8086 -0.5458 0.8498 1.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9487 -76.9823 -80.6560 -3.3650 2.3424 -2.7925

JOB |

Energies

Energy Value Units
SCF Done: -558.571886610 Eh
Zero-point correction 0.256881 Eh
Thermal correction to Energy 0.270939 Eh
Thermal correction to Enthalpy 0.271883 Eh
Thermal correction to Gibbs Free Energy 0.215314 Eh
Sum of electronic and zero-point Energies -558.315006 Eh
Sum of electronic and thermal Energies -558.300947 Eh
Sum of electronic and thermal Enthalpies -558.300003 Eh
Sum of electronic and thermal Free Energies -558.356572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8399 -0.4933 -0.8517 1.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3343 -77.4129 -80.7213 2.7451 2.6204 2.5902

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