GENERAL INFO

Title: 000266181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O6
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: -1255.90547230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0001 3.4971 3.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4002 -156.6113 -143.0399 -11.0746 0.0048 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -1255.90549674 Eh
Zero-point correction 0.334505 Eh
Thermal correction to Energy 0.359299 Eh
Thermal correction to Enthalpy 0.360243 Eh
Thermal correction to Gibbs Free Energy 0.275946 Eh
Sum of electronic and zero-point Energies -1255.570992 Eh
Sum of electronic and thermal Energies -1255.546197 Eh
Sum of electronic and thermal Enthalpies -1255.545253 Eh
Sum of electronic and thermal Free Energies -1255.629551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0021 3.4973 3.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7312 -158.2809 -143.3342 -6.6615 -0.0094 -0.0004

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