GENERAL INFO

Title: 000057066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -901.518678433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0658 -1.4521 0.3559 2.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7826 -121.6645 -116.6321 -1.8726 -12.1966 -3.8517

JOB |

Energies

Energy Value Units
SCF Done: -901.518662264 Eh
Zero-point correction 0.342438 Eh
Thermal correction to Energy 0.361055 Eh
Thermal correction to Enthalpy 0.361999 Eh
Thermal correction to Gibbs Free Energy 0.294378 Eh
Sum of electronic and zero-point Energies -901.176225 Eh
Sum of electronic and thermal Energies -901.157608 Eh
Sum of electronic and thermal Enthalpies -901.156664 Eh
Sum of electronic and thermal Free Energies -901.224284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0527 1.4983 -0.2106 2.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2907 -120.8504 -117.3934 0.9046 12.3294 -4.1555

Report data Creative Commons License
This HTML file Creative Commons License