GENERAL INFO

Title: 000158949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 4 O 7
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: -1634.36920598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0667 3.4472 -2.6197 4.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5518 -145.0763 -205.5010 -16.3676 -2.7321 -3.4086

JOB |

Energies

Energy Value Units
SCF Done: -1634.36917473 Eh
Zero-point correction 0.445910 Eh
Thermal correction to Energy 0.477983 Eh
Thermal correction to Enthalpy 0.478927 Eh
Thermal correction to Gibbs Free Energy 0.380667 Eh
Sum of electronic and zero-point Energies -1633.923265 Eh
Sum of electronic and thermal Energies -1633.891192 Eh
Sum of electronic and thermal Enthalpies -1633.890248 Eh
Sum of electronic and thermal Free Energies -1633.988508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6201 -3.7896 -2.0006 4.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7998 -150.8646 -204.7448 -22.1794 6.4946 -6.4710

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