GENERAL INFO

Title: 000015013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9024
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: -441.055114948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3581 1.9841 -1.0877 2.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3570 -57.9746 -56.0944 7.1012 0.2081 2.0479

JOB |

Energies

Energy Value Units
SCF Done: -441.055089994 Eh
Zero-point correction 0.186490 Eh
Thermal correction to Energy 0.198300 Eh
Thermal correction to Enthalpy 0.199244 Eh
Thermal correction to Gibbs Free Energy 0.145552 Eh
Sum of electronic and zero-point Energies -440.868600 Eh
Sum of electronic and thermal Energies -440.856790 Eh
Sum of electronic and thermal Enthalpies -440.855846 Eh
Sum of electronic and thermal Free Energies -440.909538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3169 -1.9704 1.1607 2.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0777 -58.2375 -56.3890 -7.0147 0.2824 2.1194

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