GENERAL INFO

Title: 000014283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -404.011212847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 -3.6872 1.1847 3.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1066 -56.9698 -55.1114 8.1693 0.0361 1.8777

JOB |

Energies

Energy Value Units
SCF Done: -404.011180430 Eh
Zero-point correction 0.193851 Eh
Thermal correction to Energy 0.202719 Eh
Thermal correction to Enthalpy 0.203663 Eh
Thermal correction to Gibbs Free Energy 0.159518 Eh
Sum of electronic and zero-point Energies -403.817329 Eh
Sum of electronic and thermal Energies -403.808461 Eh
Sum of electronic and thermal Enthalpies -403.807517 Eh
Sum of electronic and thermal Free Energies -403.851662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0434 3.6356 1.3341 3.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8650 -57.2034 -55.2986 8.1291 0.3277 -1.8912

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