GENERAL INFO

Title: 000299856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO5
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: -1049.44179983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1554 0.0002 -1.7583 1.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8252 -141.2921 -101.6750 0.0363 1.6126 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -1049.44176526 Eh
Zero-point correction 0.302409 Eh
Thermal correction to Energy 0.323450 Eh
Thermal correction to Enthalpy 0.324394 Eh
Thermal correction to Gibbs Free Energy 0.251358 Eh
Sum of electronic and zero-point Energies -1049.139356 Eh
Sum of electronic and thermal Energies -1049.118315 Eh
Sum of electronic and thermal Enthalpies -1049.117371 Eh
Sum of electronic and thermal Free Energies -1049.190407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4116 0.0005 -1.7162 1.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9920 -141.2912 -101.3858 0.0004 -0.6301 -0.0044

Report data Creative Commons License
This HTML file Creative Commons License