GENERAL INFO

Title: 2-endo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321485
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H14N2O5
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: -989.014124461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7640 -2.7353 -0.1715 9.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0172 -108.4707 -120.6145 4.4329 7.6970 3.6080

JOB |

Energies

Energy Value Units
SCF Done: -989.014124461 Eh
Zero-point correction 0.268192 Eh
Thermal correction to Energy 0.285998 Eh
Thermal correction to Enthalpy 0.286942 Eh
Thermal correction to Gibbs Free Energy 0.219793 Eh
Sum of electronic and zero-point Energies -988.745933 Eh
Sum of electronic and thermal Energies -988.728127 Eh
Sum of electronic and thermal Enthalpies -988.727182 Eh
Sum of electronic and thermal Free Energies -988.794331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7640 -2.7353 -0.1715 9.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0172 -108.4707 -120.6145 4.4329 7.6970 3.6080

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