GENERAL INFO

Title: 000072935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 1
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: -365.877760436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9707 0.2855 0.3700 1.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2629 -47.3729 -51.5634 0.6073 -2.8795 -2.0722

JOB |

Energies

Energy Value Units
SCF Done: -365.877738972 Eh
Zero-point correction 0.186763 Eh
Thermal correction to Energy 0.195131 Eh
Thermal correction to Enthalpy 0.196075 Eh
Thermal correction to Gibbs Free Energy 0.154161 Eh
Sum of electronic and zero-point Energies -365.690976 Eh
Sum of electronic and thermal Energies -365.682608 Eh
Sum of electronic and thermal Enthalpies -365.681664 Eh
Sum of electronic and thermal Free Energies -365.723578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9689 -0.2827 -0.3768 1.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1811 -47.2920 -51.6455 -0.6588 2.8401 -2.0031

Report data Creative Commons License
This HTML file Creative Commons License