GENERAL INFO

Title: 1_A_prime_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321470
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H13N2O6
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1025.67666982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1618 6.7959 -6.8682 9.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2163 -124.4869 -119.3984 -23.4759 0.4556 2.6476

JOB |

Energies

Energy Value Units
SCF Done: -1025.67666982 Eh
Zero-point correction 0.253358 Eh
Thermal correction to Energy 0.270863 Eh
Thermal correction to Enthalpy 0.271807 Eh
Thermal correction to Gibbs Free Energy 0.206091 Eh
Sum of electronic and zero-point Energies -1025.423312 Eh
Sum of electronic and thermal Energies -1025.405807 Eh
Sum of electronic and thermal Enthalpies -1025.404863 Eh
Sum of electronic and thermal Free Energies -1025.470578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1618 6.7959 -6.8682 9.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2163 -124.4869 -119.3984 -23.4759 0.4556 2.6476

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