GENERAL INFO

Title: 000254201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO
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: -521.705495685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7058 0.6240 -0.3707 1.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5192 -72.4080 -75.5965 3.3255 1.3443 -0.8379

JOB |

Energies

Energy Value Units
SCF Done: -521.705493112 Eh
Zero-point correction 0.276298 Eh
Thermal correction to Energy 0.288661 Eh
Thermal correction to Enthalpy 0.289605 Eh
Thermal correction to Gibbs Free Energy 0.238248 Eh
Sum of electronic and zero-point Energies -521.429195 Eh
Sum of electronic and thermal Energies -521.416832 Eh
Sum of electronic and thermal Enthalpies -521.415888 Eh
Sum of electronic and thermal Free Energies -521.467245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6813 -0.6400 0.4488 1.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5371 -72.6711 -75.4643 -3.5108 -1.1238 -0.8960

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