GENERAL INFO

Title: 000278948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.661651565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4883 0.5949 -1.1071 1.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3836 -65.4797 -74.6826 -1.8948 4.1061 0.4984

JOB |

Energies

Energy Value Units
SCF Done: -483.661588560 Eh
Zero-point correction 0.268847 Eh
Thermal correction to Energy 0.282030 Eh
Thermal correction to Enthalpy 0.282974 Eh
Thermal correction to Gibbs Free Energy 0.228795 Eh
Sum of electronic and zero-point Energies -483.392742 Eh
Sum of electronic and thermal Energies -483.379558 Eh
Sum of electronic and thermal Enthalpies -483.378614 Eh
Sum of electronic and thermal Free Energies -483.432793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4242 -0.6706 1.1476 1.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7516 -65.4069 -74.2552 2.1506 -4.5239 0.6247

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