GENERAL INFO

Title: 000213036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125042
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: -562.195259295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9262 -0.8670 -3.4377 3.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3023 -83.7453 -88.5765 0.9547 4.1069 -2.6845

JOB |

Energies

Energy Value Units
SCF Done: -562.195263555 Eh
Zero-point correction 0.323091 Eh
Thermal correction to Energy 0.340426 Eh
Thermal correction to Enthalpy 0.341370 Eh
Thermal correction to Gibbs Free Energy 0.277616 Eh
Sum of electronic and zero-point Energies -561.872173 Eh
Sum of electronic and thermal Energies -561.854838 Eh
Sum of electronic and thermal Enthalpies -561.853894 Eh
Sum of electronic and thermal Free Energies -561.917647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0520 0.8667 3.4011 3.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9848 -83.9731 -88.7858 -0.4349 -3.7214 -3.1225

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