GENERAL INFO

Title: 000094285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61861
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: -441.072014589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0868 -0.8677 -1.0829 1.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6070 -53.0487 -56.6275 3.1023 2.8693 -3.0325

JOB |

Energies

Energy Value Units
SCF Done: -441.072002818 Eh
Zero-point correction 0.187227 Eh
Thermal correction to Energy 0.198999 Eh
Thermal correction to Enthalpy 0.199943 Eh
Thermal correction to Gibbs Free Energy 0.149588 Eh
Sum of electronic and zero-point Energies -440.884775 Eh
Sum of electronic and thermal Energies -440.873004 Eh
Sum of electronic and thermal Enthalpies -440.872060 Eh
Sum of electronic and thermal Free Energies -440.922414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1751 -1.0038 -0.8474 1.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0611 -54.8393 -55.3500 3.3700 1.9975 -3.7043

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