GENERAL INFO

Title: 000246338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO
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: -402.731572084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7527 -3.8324 0.7502 4.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5484 -66.1860 -51.5618 5.9380 -0.2332 3.3533

JOB |

Energies

Energy Value Units
SCF Done: -402.731535689 Eh
Zero-point correction 0.165144 Eh
Thermal correction to Energy 0.175631 Eh
Thermal correction to Enthalpy 0.176575 Eh
Thermal correction to Gibbs Free Energy 0.127663 Eh
Sum of electronic and zero-point Energies -402.566392 Eh
Sum of electronic and thermal Energies -402.555904 Eh
Sum of electronic and thermal Enthalpies -402.554960 Eh
Sum of electronic and thermal Free Energies -402.603872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0139 -4.0761 -0.8243 4.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8493 -67.9530 -51.8563 -3.3051 0.2214 -3.7766

Report data Creative Commons License
This HTML file Creative Commons License