GENERAL INFO

Title: 000076576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48677
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: -441.101767263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5732 -2.5681 -0.0237 2.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8372 -56.3736 -56.6322 10.9959 0.0782 -0.0274

JOB |

Energies

Energy Value Units
SCF Done: -441.101765077 Eh
Zero-point correction 0.187441 Eh
Thermal correction to Energy 0.198799 Eh
Thermal correction to Enthalpy 0.199743 Eh
Thermal correction to Gibbs Free Energy 0.149831 Eh
Sum of electronic and zero-point Energies -440.914324 Eh
Sum of electronic and thermal Energies -440.902966 Eh
Sum of electronic and thermal Enthalpies -440.902022 Eh
Sum of electronic and thermal Free Energies -440.951934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5101 -2.5814 0.0011 2.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3600 -57.0673 -56.6317 -10.9877 0.0093 -0.0059

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