GENERAL INFO

Title: 000028921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -954.489307515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1168 1.0683 -3.0810 4.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9423 -133.6310 -123.4560 -8.2423 8.9889 3.8375

JOB |

Energies

Energy Value Units
SCF Done: -954.489217081 Eh
Zero-point correction 0.315010 Eh
Thermal correction to Energy 0.332775 Eh
Thermal correction to Enthalpy 0.333719 Eh
Thermal correction to Gibbs Free Energy 0.269298 Eh
Sum of electronic and zero-point Energies -954.174208 Eh
Sum of electronic and thermal Energies -954.156442 Eh
Sum of electronic and thermal Enthalpies -954.155498 Eh
Sum of electronic and thermal Free Energies -954.219919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2217 -2.1181 2.3428 4.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8133 -134.4517 -121.3421 13.0502 -4.7809 0.1615

Report data Creative Commons License
This HTML file Creative Commons License