GENERAL INFO

Title: 000042658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 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: -960.194043807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2876 1.9319 -1.8320 2.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5324 -139.6780 -136.7615 1.8709 -0.2111 0.8337

JOB |

Energies

Energy Value Units
SCF Done: -960.194096919 Eh
Zero-point correction 0.412176 Eh
Thermal correction to Energy 0.433109 Eh
Thermal correction to Enthalpy 0.434053 Eh
Thermal correction to Gibbs Free Energy 0.361517 Eh
Sum of electronic and zero-point Energies -959.781921 Eh
Sum of electronic and thermal Energies -959.760988 Eh
Sum of electronic and thermal Enthalpies -959.760044 Eh
Sum of electronic and thermal Free Energies -959.832580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3162 -2.0011 1.7510 2.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4890 -139.7197 -136.8390 -1.8687 0.4176 0.7773

Report data Creative Commons License
This HTML file Creative Commons License