GENERAL INFO

Title: 000101176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 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: -1143.80734072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9152 -2.3181 -3.0811 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4523 -146.1714 -140.4594 -5.0607 -6.8356 -4.6745

JOB |

Energies

Energy Value Units
SCF Done: -1143.80731628 Eh
Zero-point correction 0.334780 Eh
Thermal correction to Energy 0.357223 Eh
Thermal correction to Enthalpy 0.358167 Eh
Thermal correction to Gibbs Free Energy 0.277401 Eh
Sum of electronic and zero-point Energies -1143.472536 Eh
Sum of electronic and thermal Energies -1143.450094 Eh
Sum of electronic and thermal Enthalpies -1143.449149 Eh
Sum of electronic and thermal Free Energies -1143.529915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0674 2.3915 2.9740 3.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8696 -146.4046 -140.6794 4.4827 5.7563 -4.6541

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