GENERAL INFO

Title: 000003978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 4
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: -974.244464412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6154 -1.4251 -1.3697 2.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6755 -129.5542 -113.0779 -6.1033 -8.8262 -8.6104

JOB |

Energies

Energy Value Units
SCF Done: -974.244492564 Eh
Zero-point correction 0.303228 Eh
Thermal correction to Energy 0.320310 Eh
Thermal correction to Enthalpy 0.321254 Eh
Thermal correction to Gibbs Free Energy 0.259376 Eh
Sum of electronic and zero-point Energies -973.941264 Eh
Sum of electronic and thermal Energies -973.924182 Eh
Sum of electronic and thermal Enthalpies -973.923238 Eh
Sum of electronic and thermal Free Energies -973.985117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6467 1.3399 -1.4182 2.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7359 -128.7841 -113.6255 -6.1491 9.5012 8.2534

Report data Creative Commons License
This HTML file Creative Commons License