GENERAL INFO

Title: 000000564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2478
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: -441.079845917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5381 -0.4504 0.0060 0.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6342 -60.2956 -52.6889 9.2591 0.2098 -0.1316

JOB |

Energies

Energy Value Units
SCF Done: -441.079846756 Eh
Zero-point correction 0.188545 Eh
Thermal correction to Energy 0.199878 Eh
Thermal correction to Enthalpy 0.200822 Eh
Thermal correction to Gibbs Free Energy 0.150023 Eh
Sum of electronic and zero-point Energies -440.891301 Eh
Sum of electronic and thermal Energies -440.879969 Eh
Sum of electronic and thermal Enthalpies -440.879024 Eh
Sum of electronic and thermal Free Energies -440.929824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5461 -0.4405 -0.0120 0.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2413 -60.6333 -52.6867 -9.3020 0.0360 -0.0257

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