GENERAL INFO

Title: 000158392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1298.32938304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2120 2.7874 -1.2784 4.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0009 -182.1160 -166.8951 -1.1837 4.3838 4.4489

JOB |

Energies

Energy Value Units
SCF Done: -1298.32923586 Eh
Zero-point correction 0.403649 Eh
Thermal correction to Energy 0.427270 Eh
Thermal correction to Enthalpy 0.428214 Eh
Thermal correction to Gibbs Free Energy 0.349869 Eh
Sum of electronic and zero-point Energies -1297.925587 Eh
Sum of electronic and thermal Energies -1297.901966 Eh
Sum of electronic and thermal Enthalpies -1297.901022 Eh
Sum of electronic and thermal Free Energies -1297.979367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1894 -3.0862 -0.1318 4.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3137 -182.6715 -166.3210 -2.7795 -2.6097 2.5332

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