GENERAL INFO

Title: 000222589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO
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: -482.477734303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3682 2.0845 -2.9474 3.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8312 -72.1790 -70.2638 0.7301 -2.1241 4.3663

JOB |

Energies

Energy Value Units
SCF Done: -482.477719558 Eh
Zero-point correction 0.243860 Eh
Thermal correction to Energy 0.257528 Eh
Thermal correction to Enthalpy 0.258473 Eh
Thermal correction to Gibbs Free Energy 0.202967 Eh
Sum of electronic and zero-point Energies -482.233859 Eh
Sum of electronic and thermal Energies -482.220191 Eh
Sum of electronic and thermal Enthalpies -482.219247 Eh
Sum of electronic and thermal Free Energies -482.274753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6557 -2.8754 2.1146 3.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4686 -75.2069 -67.8423 -0.6587 1.5054 3.1343

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