GENERAL INFO

Title: 000180082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -1408.69789173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3500 0.2707 -1.9527 2.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2498 -171.2953 -165.3389 -19.2174 13.0143 -6.3635

JOB |

Energies

Energy Value Units
SCF Done: -1408.69788913 Eh
Zero-point correction 0.391293 Eh
Thermal correction to Energy 0.417320 Eh
Thermal correction to Enthalpy 0.418264 Eh
Thermal correction to Gibbs Free Energy 0.335114 Eh
Sum of electronic and zero-point Energies -1408.306596 Eh
Sum of electronic and thermal Energies -1408.280569 Eh
Sum of electronic and thermal Enthalpies -1408.279625 Eh
Sum of electronic and thermal Free Energies -1408.362775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3095 -0.0161 1.9986 2.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4074 -167.5817 -165.6376 19.2465 -12.9341 -7.0672

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