GENERAL INFO

Title: 000134787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -1333.37698522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3897 -0.0358 -2.1744 5.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6984 -181.3630 -154.5522 -4.0917 7.0035 -1.0266

JOB |

Energies

Energy Value Units
SCF Done: -1333.37697463 Eh
Zero-point correction 0.385434 Eh
Thermal correction to Energy 0.409738 Eh
Thermal correction to Enthalpy 0.410683 Eh
Thermal correction to Gibbs Free Energy 0.331933 Eh
Sum of electronic and zero-point Energies -1332.991541 Eh
Sum of electronic and thermal Energies -1332.967236 Eh
Sum of electronic and thermal Enthalpies -1332.966292 Eh
Sum of electronic and thermal Free Energies -1333.045042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4097 -0.0492 -2.1236 5.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7788 -181.2458 -154.6256 -4.2531 -7.2204 1.7445

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