GENERAL INFO

Title: 000019814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15296
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: -558.502872584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0707 0.6285 -2.1659 2.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5642 -78.2265 -80.4377 1.6557 -8.6679 3.6981

JOB |

Energies

Energy Value Units
SCF Done: -558.502881497 Eh
Zero-point correction 0.255453 Eh
Thermal correction to Energy 0.270369 Eh
Thermal correction to Enthalpy 0.271313 Eh
Thermal correction to Gibbs Free Energy 0.209477 Eh
Sum of electronic and zero-point Energies -558.247429 Eh
Sum of electronic and thermal Energies -558.232513 Eh
Sum of electronic and thermal Enthalpies -558.231568 Eh
Sum of electronic and thermal Free Energies -558.293405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1606 -0.5552 -2.1811 2.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8444 -77.8018 -81.5015 1.4098 8.0957 -3.2991

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