GENERAL INFO

Title: 000208770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 N 1 O 2
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: -638.479335067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2493 -1.5686 -1.9056 2.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0291 -93.9043 -90.6174 -2.1183 1.2536 -4.3545

JOB |

Energies

Energy Value Units
SCF Done: -638.479343187 Eh
Zero-point correction 0.348777 Eh
Thermal correction to Energy 0.366840 Eh
Thermal correction to Enthalpy 0.367784 Eh
Thermal correction to Gibbs Free Energy 0.300814 Eh
Sum of electronic and zero-point Energies -638.130566 Eh
Sum of electronic and thermal Energies -638.112503 Eh
Sum of electronic and thermal Enthalpies -638.111559 Eh
Sum of electronic and thermal Free Energies -638.178529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2704 -2.4440 0.3252 2.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7148 -95.4027 -89.3645 -0.0474 1.7994 3.4447

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