GENERAL INFO

Title: 000066696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39255
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: -953.277897938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4637 4.5153 1.8782 6.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8983 -114.1527 -122.2432 4.5358 0.3128 7.4631

JOB |

Energies

Energy Value Units
SCF Done: -953.277840629 Eh
Zero-point correction 0.289690 Eh
Thermal correction to Energy 0.308329 Eh
Thermal correction to Enthalpy 0.309274 Eh
Thermal correction to Gibbs Free Energy 0.241263 Eh
Sum of electronic and zero-point Energies -952.988151 Eh
Sum of electronic and thermal Energies -952.969511 Eh
Sum of electronic and thermal Enthalpies -952.968567 Eh
Sum of electronic and thermal Free Energies -953.036577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3322 5.0071 -0.0590 6.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4195 -110.6139 -126.2199 -4.0851 -4.0522 -2.4265

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