GENERAL INFO

Title: 000282295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O7
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: -1178.89048687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5125 -0.3624 1.0668 3.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9153 -125.0731 -138.0824 -4.5702 4.9107 2.6618

JOB |

Energies

Energy Value Units
SCF Done: -1178.89047131 Eh
Zero-point correction 0.315359 Eh
Thermal correction to Energy 0.338548 Eh
Thermal correction to Enthalpy 0.339492 Eh
Thermal correction to Gibbs Free Energy 0.260710 Eh
Sum of electronic and zero-point Energies -1178.575113 Eh
Sum of electronic and thermal Energies -1178.551924 Eh
Sum of electronic and thermal Enthalpies -1178.550980 Eh
Sum of electronic and thermal Free Energies -1178.629761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5028 -0.7399 -0.8907 3.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1001 -127.3421 -135.8309 5.5612 3.2856 -5.2132

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