GENERAL INFO

Title: 000245196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148627
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: -402.658025911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4607 -2.6453 -1.6340 3.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0473 -58.9894 -53.7532 3.0777 0.5885 -4.2374

JOB |

Energies

Energy Value Units
SCF Done: -402.658034566 Eh
Zero-point correction 0.164206 Eh
Thermal correction to Energy 0.174338 Eh
Thermal correction to Enthalpy 0.175282 Eh
Thermal correction to Gibbs Free Energy 0.128364 Eh
Sum of electronic and zero-point Energies -402.493828 Eh
Sum of electronic and thermal Energies -402.483696 Eh
Sum of electronic and thermal Enthalpies -402.482752 Eh
Sum of electronic and thermal Free Energies -402.529670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8487 -2.7333 -1.3001 3.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0007 -58.5217 -52.8175 3.6812 0.6872 -3.3426

Report data Creative Commons License
This HTML file Creative Commons License