GENERAL INFO

Title: 000259087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO
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: -405.148288207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5818 0.5110 2.0074 2.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5645 -54.8686 -55.4411 -1.7738 -3.9816 -2.8310

JOB |

Energies

Energy Value Units
SCF Done: -405.148273502 Eh
Zero-point correction 0.213454 Eh
Thermal correction to Energy 0.223837 Eh
Thermal correction to Enthalpy 0.224781 Eh
Thermal correction to Gibbs Free Energy 0.177540 Eh
Sum of electronic and zero-point Energies -404.934819 Eh
Sum of electronic and thermal Energies -404.924437 Eh
Sum of electronic and thermal Enthalpies -404.923493 Eh
Sum of electronic and thermal Free Energies -404.970733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6500 0.5711 1.9349 2.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8945 -55.0065 -55.0525 -1.8839 -3.7201 -2.6895

Report data Creative Commons License
This HTML file Creative Commons License