GENERAL INFO

Title: 000274631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169718
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: -482.422964307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5676 -0.0948 -0.4927 0.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1377 -68.6253 -64.4910 0.2669 -2.0927 -0.0853

JOB |

Energies

Energy Value Units
SCF Done: -482.422961606 Eh
Zero-point correction 0.248315 Eh
Thermal correction to Energy 0.259802 Eh
Thermal correction to Enthalpy 0.260746 Eh
Thermal correction to Gibbs Free Energy 0.211554 Eh
Sum of electronic and zero-point Energies -482.174646 Eh
Sum of electronic and thermal Energies -482.163160 Eh
Sum of electronic and thermal Enthalpies -482.162216 Eh
Sum of electronic and thermal Free Energies -482.211407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5891 -0.1028 -0.4654 0.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9687 -68.6333 -64.6678 0.2614 -2.2532 -0.0323

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