GENERAL INFO

Title: 000095685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60733
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: -441.090258245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4172 -2.3856 -0.4604 2.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2517 -59.3375 -55.4141 -3.2701 -0.4807 -0.6598

JOB |

Energies

Energy Value Units
SCF Done: -441.090260706 Eh
Zero-point correction 0.187124 Eh
Thermal correction to Energy 0.198807 Eh
Thermal correction to Enthalpy 0.199751 Eh
Thermal correction to Gibbs Free Energy 0.149514 Eh
Sum of electronic and zero-point Energies -440.903137 Eh
Sum of electronic and thermal Energies -440.891453 Eh
Sum of electronic and thermal Enthalpies -440.890509 Eh
Sum of electronic and thermal Free Energies -440.940747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5141 2.2994 0.7240 2.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0248 -59.6041 -55.7127 2.4116 1.1486 -1.3360

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