GENERAL INFO

Title: 000148318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 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: -1581.66639560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8517 3.2944 -0.5721 3.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3134 -174.0330 -195.9474 -5.0927 0.2033 12.1185

JOB |

Energies

Energy Value Units
SCF Done: -1581.66625302 Eh
Zero-point correction 0.407095 Eh
Thermal correction to Energy 0.433055 Eh
Thermal correction to Enthalpy 0.434000 Eh
Thermal correction to Gibbs Free Energy 0.347838 Eh
Sum of electronic and zero-point Energies -1581.259158 Eh
Sum of electronic and thermal Energies -1581.233198 Eh
Sum of electronic and thermal Enthalpies -1581.232253 Eh
Sum of electronic and thermal Free Energies -1581.318415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3823 2.4898 0.1644 3.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9374 -174.1912 -192.9695 -7.1992 -11.5644 -8.0572

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