GENERAL INFO

Title: 000114413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 1
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: -482.378298155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3838 1.7081 1.6736 2.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1029 -69.8493 -70.5428 6.2714 0.4466 -1.4435

JOB |

Energies

Energy Value Units
SCF Done: -482.378297914 Eh
Zero-point correction 0.241743 Eh
Thermal correction to Energy 0.256446 Eh
Thermal correction to Enthalpy 0.257391 Eh
Thermal correction to Gibbs Free Energy 0.198145 Eh
Sum of electronic and zero-point Energies -482.136555 Eh
Sum of electronic and thermal Energies -482.121851 Eh
Sum of electronic and thermal Enthalpies -482.120907 Eh
Sum of electronic and thermal Free Energies -482.180153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3722 1.7373 -1.6459 2.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1041 -70.0061 -70.5498 -6.3928 0.4956 1.5226

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