GENERAL INFO

Title: 1-endo-water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321479
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: -949.729845398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4848 -6.1041 3.5758 11.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5058 -113.1710 -109.6218 19.8212 6.5330 2.1318

JOB |

Energies

Energy Value Units
SCF Done: -949.729845398 Eh
Zero-point correction 0.239246 Eh
Thermal correction to Energy 0.255673 Eh
Thermal correction to Enthalpy 0.256617 Eh
Thermal correction to Gibbs Free Energy 0.191224 Eh
Sum of electronic and zero-point Energies -949.490599 Eh
Sum of electronic and thermal Energies -949.474172 Eh
Sum of electronic and thermal Enthalpies -949.473228 Eh
Sum of electronic and thermal Free Energies -949.538621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4848 -6.1041 3.5758 11.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5058 -113.1710 -109.6218 19.8212 6.5330 2.1318

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