GENERAL INFO

Title: 000213974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO2
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: -709.882082584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1511 1.1454 1.7645 2.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8003 -88.9039 -99.6907 5.5984 8.4399 0.2033

JOB |

Energies

Energy Value Units
SCF Done: -709.882036544 Eh
Zero-point correction 0.273368 Eh
Thermal correction to Energy 0.289369 Eh
Thermal correction to Enthalpy 0.290313 Eh
Thermal correction to Gibbs Free Energy 0.229889 Eh
Sum of electronic and zero-point Energies -709.608668 Eh
Sum of electronic and thermal Energies -709.592668 Eh
Sum of electronic and thermal Enthalpies -709.591724 Eh
Sum of electronic and thermal Free Energies -709.652147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2844 -0.7665 1.8744 2.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6896 -89.7348 -100.2557 3.4866 -7.8438 -1.4800

Report data Creative Commons License
This HTML file Creative Commons License