GENERAL INFO

Title: 000247378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H25NO
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: -563.341333966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2917 0.0144 2.2832 2.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2988 -83.9831 -90.1765 -3.4590 7.1307 -2.3021

JOB |

Energies

Energy Value Units
SCF Done: -563.341353129 Eh
Zero-point correction 0.344678 Eh
Thermal correction to Energy 0.362695 Eh
Thermal correction to Enthalpy 0.363639 Eh
Thermal correction to Gibbs Free Energy 0.296699 Eh
Sum of electronic and zero-point Energies -562.996675 Eh
Sum of electronic and thermal Energies -562.978658 Eh
Sum of electronic and thermal Enthalpies -562.977714 Eh
Sum of electronic and thermal Free Energies -563.044654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5165 -0.0996 2.2411 2.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8064 -86.0948 -89.5864 1.3979 -6.9307 -4.3780

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