GENERAL INFO

Title: 3-exo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321481
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C16H20N2O5
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: -1106.89902413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7919 3.5851 -0.5644 9.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3397 -125.8683 -141.0616 7.1454 -5.8106 -1.6590

JOB |

Energies

Energy Value Units
SCF Done: -1106.89902413 Eh
Zero-point correction 0.353717 Eh
Thermal correction to Energy 0.375360 Eh
Thermal correction to Enthalpy 0.376304 Eh
Thermal correction to Gibbs Free Energy 0.301274 Eh
Sum of electronic and zero-point Energies -1106.545307 Eh
Sum of electronic and thermal Energies -1106.523664 Eh
Sum of electronic and thermal Enthalpies -1106.522720 Eh
Sum of electronic and thermal Free Energies -1106.597750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7919 3.5851 -0.5644 9.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3396 -125.8683 -141.0616 7.1455 -5.8106 -1.6590

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