GENERAL INFO

Title: 000080062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 N 2 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: -618.634148277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1953 0.7902 0.1137 2.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8885 -93.0592 -90.6814 -6.8708 -11.7579 3.8657

JOB |

Energies

Energy Value Units
SCF Done: -618.634153733 Eh
Zero-point correction 0.362517 Eh
Thermal correction to Energy 0.381890 Eh
Thermal correction to Enthalpy 0.382834 Eh
Thermal correction to Gibbs Free Energy 0.312336 Eh
Sum of electronic and zero-point Energies -618.271637 Eh
Sum of electronic and thermal Energies -618.252264 Eh
Sum of electronic and thermal Enthalpies -618.251320 Eh
Sum of electronic and thermal Free Energies -618.321818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1985 0.7764 -0.1451 2.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6656 -93.5712 -90.4088 6.0820 -12.0389 -3.5963

Report data Creative Commons License
This HTML file Creative Commons License