GENERAL INFO

Title: 000261286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O2
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: -653.298713549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1957 2.6257 1.9831 3.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1869 -90.2210 -87.3367 1.5440 -1.5541 -3.4572

JOB |

Energies

Energy Value Units
SCF Done: -653.298712324 Eh
Zero-point correction 0.318555 Eh
Thermal correction to Energy 0.335041 Eh
Thermal correction to Enthalpy 0.335985 Eh
Thermal correction to Gibbs Free Energy 0.273244 Eh
Sum of electronic and zero-point Energies -652.980157 Eh
Sum of electronic and thermal Energies -652.963671 Eh
Sum of electronic and thermal Enthalpies -652.962727 Eh
Sum of electronic and thermal Free Energies -653.025468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1848 2.6147 2.0095 3.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1948 -90.0374 -87.4405 1.4991 -1.5150 -3.4615

Report data Creative Commons License
This HTML file Creative Commons License