GENERAL INFO

Title: DAmodelDienophile_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320216
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C4H6O2
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
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: -306.427027966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7617 1.6287 0.0004 1.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3818 -38.8213 -36.7128 -1.9714 -0.0006 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -306.427027966 Eh
Zero-point correction 0.096273 Eh
Thermal correction to Energy 0.102702 Eh
Thermal correction to Enthalpy 0.103646 Eh
Thermal correction to Gibbs Free Energy 0.066050 Eh
Sum of electronic and zero-point Energies -306.330754 Eh
Sum of electronic and thermal Energies -306.324326 Eh
Sum of electronic and thermal Enthalpies -306.323381 Eh
Sum of electronic and thermal Free Energies -306.360978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7617 1.6287 0.0004 1.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3818 -38.8213 -36.7128 -1.9714 -0.0006 -0.0055

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