GENERAL INFO

Title: 000278566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO
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: -562.168240127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9108 -0.0574 -0.7345 1.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8897 -84.7677 -83.8793 2.7638 -1.9926 3.7366

JOB |

Energies

Energy Value Units
SCF Done: -562.168275482 Eh
Zero-point correction 0.324594 Eh
Thermal correction to Energy 0.340556 Eh
Thermal correction to Enthalpy 0.341500 Eh
Thermal correction to Gibbs Free Energy 0.281266 Eh
Sum of electronic and zero-point Energies -561.843681 Eh
Sum of electronic and thermal Energies -561.827719 Eh
Sum of electronic and thermal Enthalpies -561.826775 Eh
Sum of electronic and thermal Free Energies -561.887009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8276 -0.3068 -0.7702 1.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8575 -82.8378 -83.9248 3.9935 -2.8533 3.0166

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