GENERAL INFO

Title: 000295416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO2
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: -637.250692105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8704 2.3334 -0.1954 2.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2593 -95.9514 -84.8803 6.8930 -2.0837 -2.7741

JOB |

Energies

Energy Value Units
SCF Done: -637.250641505 Eh
Zero-point correction 0.325391 Eh
Thermal correction to Energy 0.343837 Eh
Thermal correction to Enthalpy 0.344781 Eh
Thermal correction to Gibbs Free Energy 0.275352 Eh
Sum of electronic and zero-point Energies -636.925251 Eh
Sum of electronic and thermal Energies -636.906805 Eh
Sum of electronic and thermal Enthalpies -636.905860 Eh
Sum of electronic and thermal Free Energies -636.975290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8682 -2.3050 0.4186 2.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3243 -93.7553 -87.1644 7.4707 -0.0567 5.1114

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