GENERAL INFO

Title: 000207288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123653
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: -402.769691433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0674 -0.9014 0.0015 2.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6019 -49.6011 -55.3700 1.9863 0.0029 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -402.769688405 Eh
Zero-point correction 0.166516 Eh
Thermal correction to Energy 0.175574 Eh
Thermal correction to Enthalpy 0.176518 Eh
Thermal correction to Gibbs Free Energy 0.132270 Eh
Sum of electronic and zero-point Energies -402.603172 Eh
Sum of electronic and thermal Energies -402.594115 Eh
Sum of electronic and thermal Enthalpies -402.593171 Eh
Sum of electronic and thermal Free Energies -402.637419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0416 0.9584 0.0015 2.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1463 -49.5669 -55.3698 1.5572 -0.0031 -0.0024

Report data Creative Commons License
This HTML file Creative Commons License