GENERAL INFO

Title: 000076551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -441.080237866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8136 -0.3413 -0.9206 2.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7990 -53.1682 -57.0323 -4.8740 -4.8469 2.8456

JOB |

Energies

Energy Value Units
SCF Done: -441.080237180 Eh
Zero-point correction 0.187574 Eh
Thermal correction to Energy 0.198942 Eh
Thermal correction to Enthalpy 0.199886 Eh
Thermal correction to Gibbs Free Energy 0.150819 Eh
Sum of electronic and zero-point Energies -440.892664 Eh
Sum of electronic and thermal Energies -440.881295 Eh
Sum of electronic and thermal Enthalpies -440.880351 Eh
Sum of electronic and thermal Free Energies -440.929418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7930 -0.3434 0.9594 2.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9098 -53.4172 -57.0815 4.9418 -5.0976 -2.7640

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