GENERAL INFO

Title: 000246580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO
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: -443.240431528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8591 -3.3054 -0.4009 3.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5752 -59.0349 -64.5244 -11.5451 -0.8162 -0.7032

JOB |

Energies

Energy Value Units
SCF Done: -443.240442677 Eh
Zero-point correction 0.216294 Eh
Thermal correction to Energy 0.228661 Eh
Thermal correction to Enthalpy 0.229605 Eh
Thermal correction to Gibbs Free Energy 0.178406 Eh
Sum of electronic and zero-point Energies -443.024149 Eh
Sum of electronic and thermal Energies -443.011782 Eh
Sum of electronic and thermal Enthalpies -443.010838 Eh
Sum of electronic and thermal Free Energies -443.062037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7699 -3.3773 -0.0659 3.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1508 -59.8800 -64.3747 -11.8702 -0.0373 -0.1364

Report data Creative Commons License
This HTML file Creative Commons License