GENERAL INFO

Title: 000121076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -953.207924081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9161 -3.1679 3.1991 5.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4262 -121.9956 -130.2444 15.3417 -10.1747 4.0194

JOB |

Energies

Energy Value Units
SCF Done: -953.207876560 Eh
Zero-point correction 0.288912 Eh
Thermal correction to Energy 0.308207 Eh
Thermal correction to Enthalpy 0.309152 Eh
Thermal correction to Gibbs Free Energy 0.239393 Eh
Sum of electronic and zero-point Energies -952.918965 Eh
Sum of electronic and thermal Energies -952.899669 Eh
Sum of electronic and thermal Enthalpies -952.898725 Eh
Sum of electronic and thermal Free Energies -952.968484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7212 -4.3844 1.5912 5.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4579 -128.1669 -125.5548 17.5334 -3.7604 4.8091

Report data Creative Commons License
This HTML file Creative Commons License