GENERAL INFO

Title: 000002329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 2 O 5
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: -1372.39323533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7380 0.8422 -1.0339 1.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1134 -174.8669 -165.5617 -13.0373 -3.7345 -2.4019

JOB |

Energies

Energy Value Units
SCF Done: -1372.39321006 Eh
Zero-point correction 0.383594 Eh
Thermal correction to Energy 0.410311 Eh
Thermal correction to Enthalpy 0.411255 Eh
Thermal correction to Gibbs Free Energy 0.321374 Eh
Sum of electronic and zero-point Energies -1372.009616 Eh
Sum of electronic and thermal Energies -1371.982899 Eh
Sum of electronic and thermal Enthalpies -1371.981955 Eh
Sum of electronic and thermal Free Energies -1372.071836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7072 0.9723 0.9361 1.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9601 -173.5264 -166.2135 12.2956 -5.3071 3.1671

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