GENERAL INFO

Title: 000151427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 2
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: -518.378562242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1612 1.0236 0.5256 1.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9882 -66.9416 -70.5835 4.8210 6.9528 -3.9277

JOB |

Energies

Energy Value Units
SCF Done: -518.378570201 Eh
Zero-point correction 0.223073 Eh
Thermal correction to Energy 0.234211 Eh
Thermal correction to Enthalpy 0.235156 Eh
Thermal correction to Gibbs Free Energy 0.185844 Eh
Sum of electronic and zero-point Energies -518.155498 Eh
Sum of electronic and thermal Energies -518.144359 Eh
Sum of electronic and thermal Enthalpies -518.143415 Eh
Sum of electronic and thermal Free Energies -518.192726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1302 1.0765 -0.4860 1.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8222 -67.5188 -70.2098 -4.8729 6.7294 4.1836

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