GENERAL INFO

Title: 000101490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82648
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: -441.021285449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6743 0.5245 -1.1137 2.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1217 -50.6182 -57.6094 -0.9488 2.2427 2.3400

JOB |

Energies

Energy Value Units
SCF Done: -441.021324719 Eh
Zero-point correction 0.190535 Eh
Thermal correction to Energy 0.200091 Eh
Thermal correction to Enthalpy 0.201035 Eh
Thermal correction to Gibbs Free Energy 0.155826 Eh
Sum of electronic and zero-point Energies -440.830790 Eh
Sum of electronic and thermal Energies -440.821234 Eh
Sum of electronic and thermal Enthalpies -440.820290 Eh
Sum of electronic and thermal Free Energies -440.865499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6462 0.0143 1.2899 2.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2001 -49.8954 -58.6060 0.0626 2.5347 -0.1128

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