GENERAL INFO

Title: /Me/singlet Maleimide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216978
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C6H7NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -437.274002225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4815 0.0002 0.4979 1.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7455 -67.7432 -50.8833 0.0050 2.1636 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -437.274002225 Eh
Zero-point correction 0.125736 Eh
Thermal correction to Energy 0.133964 Eh
Thermal correction to Enthalpy 0.134908 Eh
Thermal correction to Gibbs Free Energy 0.091953 Eh
Sum of electronic and zero-point Energies -437.148266 Eh
Sum of electronic and thermal Energies -437.140039 Eh
Sum of electronic and thermal Enthalpies -437.139094 Eh
Sum of electronic and thermal Free Energies -437.182049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4815 0.0002 0.4979 1.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7455 -67.7432 -50.8833 0.0050 2.1636 0.0015

Report data Creative Commons License
This HTML file Creative Commons License