GENERAL INFO

Title: 000115303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1178.94819704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2818 2.1212 3.5243 4.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5359 -144.9158 -113.1803 5.3499 -6.2947 19.1276

JOB |

Energies

Energy Value Units
SCF Done: -1178.94818856 Eh
Zero-point correction 0.314664 Eh
Thermal correction to Energy 0.338101 Eh
Thermal correction to Enthalpy 0.339046 Eh
Thermal correction to Gibbs Free Energy 0.257971 Eh
Sum of electronic and zero-point Energies -1178.633525 Eh
Sum of electronic and thermal Energies -1178.610087 Eh
Sum of electronic and thermal Enthalpies -1178.609143 Eh
Sum of electronic and thermal Free Energies -1178.690218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0174 2.6067 3.1940 4.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8008 -142.0247 -120.4331 4.7971 -5.3084 24.3295

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