GENERAL INFO

Title: 000283004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO7
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: -1469.75767429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1750 0.1036 1.8872 2.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0685 -165.5044 -187.4642 0.3376 -1.8698 12.9641

JOB |

Energies

Energy Value Units
SCF Done: -1469.75767878 Eh
Zero-point correction 0.416438 Eh
Thermal correction to Energy 0.447057 Eh
Thermal correction to Enthalpy 0.448002 Eh
Thermal correction to Gibbs Free Energy 0.351072 Eh
Sum of electronic and zero-point Energies -1469.341241 Eh
Sum of electronic and thermal Energies -1469.310621 Eh
Sum of electronic and thermal Enthalpies -1469.309677 Eh
Sum of electronic and thermal Free Energies -1469.406607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1992 -0.5755 1.7849 2.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5073 -162.1244 -190.2408 -2.2534 -2.1981 -9.5876

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