GENERAL INFO

Title: 000048895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 2
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: -594.470369616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1537 -1.1873 -1.0816 3.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0637 -61.9444 -86.6393 7.4165 2.7634 -0.9975

JOB |

Energies

Energy Value Units
SCF Done: -594.470352747 Eh
Zero-point correction 0.234568 Eh
Thermal correction to Energy 0.248053 Eh
Thermal correction to Enthalpy 0.248998 Eh
Thermal correction to Gibbs Free Energy 0.195162 Eh
Sum of electronic and zero-point Energies -594.235784 Eh
Sum of electronic and thermal Energies -594.222299 Eh
Sum of electronic and thermal Enthalpies -594.221355 Eh
Sum of electronic and thermal Free Energies -594.275191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2622 0.5562 1.2547 3.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4332 -64.5469 -86.1589 -8.1994 -4.6525 3.5893

Report data Creative Commons License
This HTML file Creative Commons License