GENERAL INFO

Title: 000178973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -935.097086222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3194 2.6846 -3.4351 4.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3385 -118.8120 -112.6985 -14.2890 21.5179 -6.4566

JOB |

Energies

Energy Value Units
SCF Done: -935.097072785 Eh
Zero-point correction 0.271436 Eh
Thermal correction to Energy 0.289408 Eh
Thermal correction to Enthalpy 0.290352 Eh
Thermal correction to Gibbs Free Energy 0.224653 Eh
Sum of electronic and zero-point Energies -934.825637 Eh
Sum of electronic and thermal Energies -934.807665 Eh
Sum of electronic and thermal Enthalpies -934.806721 Eh
Sum of electronic and thermal Free Energies -934.872420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4816 4.3448 0.0059 4.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2590 -107.0030 -122.8764 -26.8725 -0.0660 0.0080

Report data Creative Commons License
This HTML file Creative Commons License