GENERAL INFO

Title: 000019002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 3
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: -825.421912973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7062 1.8880 0.8641 4.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6877 -105.8475 -109.0236 10.7654 7.9099 0.9683

JOB |

Energies

Energy Value Units
SCF Done: -825.421861481 Eh
Zero-point correction 0.326369 Eh
Thermal correction to Energy 0.346481 Eh
Thermal correction to Enthalpy 0.347425 Eh
Thermal correction to Gibbs Free Energy 0.274615 Eh
Sum of electronic and zero-point Energies -825.095492 Eh
Sum of electronic and thermal Energies -825.075380 Eh
Sum of electronic and thermal Enthalpies -825.074436 Eh
Sum of electronic and thermal Free Energies -825.147246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6828 2.0485 0.5347 4.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5549 -106.1796 -109.1618 12.3277 6.2359 0.4054

Report data Creative Commons License
This HTML file Creative Commons License