GENERAL INFO

Title: 1-cis-water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321472
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H12N2O5
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -949.728746249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8210 -7.4342 -5.3877 9.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9706 -109.7828 -109.5882 -25.3653 -5.2513 -9.7624

JOB |

Energies

Energy Value Units
SCF Done: -949.728746249 Eh
Zero-point correction 0.238985 Eh
Thermal correction to Energy 0.255498 Eh
Thermal correction to Enthalpy 0.256442 Eh
Thermal correction to Gibbs Free Energy 0.190939 Eh
Sum of electronic and zero-point Energies -949.489762 Eh
Sum of electronic and thermal Energies -949.473248 Eh
Sum of electronic and thermal Enthalpies -949.472304 Eh
Sum of electronic and thermal Free Energies -949.537807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8210 -7.4342 -5.3877 9.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9706 -109.7828 -109.5882 -25.3653 -5.2513 -9.7624

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