GENERAL INFO

Title: 000104427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83083
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: -441.055097339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4542 -2.4430 -0.8061 2.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1731 -55.2163 -58.2048 2.1029 3.3389 -4.3110

JOB |

Energies

Energy Value Units
SCF Done: -441.055090939 Eh
Zero-point correction 0.187422 Eh
Thermal correction to Energy 0.199040 Eh
Thermal correction to Enthalpy 0.199984 Eh
Thermal correction to Gibbs Free Energy 0.148624 Eh
Sum of electronic and zero-point Energies -440.867669 Eh
Sum of electronic and thermal Energies -440.856051 Eh
Sum of electronic and thermal Enthalpies -440.855107 Eh
Sum of electronic and thermal Free Energies -440.906467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3293 2.6348 0.1547 2.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5881 -57.6411 -55.6746 -3.5963 -3.2332 -3.9967

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