GENERAL INFO

Title: 000023377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -656.652901000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7592 4.3285 1.6786 4.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7003 -117.1561 -93.4960 6.0952 0.4496 -2.7461

JOB |

Energies

Energy Value Units
SCF Done: -656.652843650 Eh
Zero-point correction 0.366349 Eh
Thermal correction to Energy 0.385308 Eh
Thermal correction to Enthalpy 0.386253 Eh
Thermal correction to Gibbs Free Energy 0.316186 Eh
Sum of electronic and zero-point Energies -656.286495 Eh
Sum of electronic and thermal Energies -656.267535 Eh
Sum of electronic and thermal Enthalpies -656.266591 Eh
Sum of electronic and thermal Free Energies -656.336658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0063 -3.8247 2.4489 4.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9767 -114.6914 -95.8831 6.6682 -2.0890 7.3092

Report data Creative Commons License
This HTML file Creative Commons License