GENERAL INFO

Title: 000148320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 1 O 8
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: -1582.88167111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7703 -0.6429 -0.5145 1.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6940 -190.6768 -189.9146 -6.3184 16.6417 -0.1255

JOB |

Energies

Energy Value Units
SCF Done: -1582.88167022 Eh
Zero-point correction 0.431887 Eh
Thermal correction to Energy 0.460588 Eh
Thermal correction to Enthalpy 0.461532 Eh
Thermal correction to Gibbs Free Energy 0.366693 Eh
Sum of electronic and zero-point Energies -1582.449783 Eh
Sum of electronic and thermal Energies -1582.421082 Eh
Sum of electronic and thermal Enthalpies -1582.420138 Eh
Sum of electronic and thermal Free Energies -1582.514977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7623 0.6383 -0.5320 1.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9583 -191.0591 -190.4133 -6.0743 -15.7356 -0.2548

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