GENERAL INFO

Title: /Water/mPW1PW91_6-31+G(d,p) intermediate_A1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216500
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C22H27N2O4
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1264.61892155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1558 -3.5776 -1.1022 10.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5565 -134.5957 -145.2872 6.3929 12.8842 -4.6974

JOB |

Energies

Energy Value Units
SCF Done: -1264.61892155 Eh
Zero-point correction 0.471924 Eh
Thermal correction to Energy 0.496762 Eh
Thermal correction to Enthalpy 0.497706 Eh
Thermal correction to Gibbs Free Energy 0.417296 Eh
Sum of electronic and zero-point Energies -1264.146998 Eh
Sum of electronic and thermal Energies -1264.122159 Eh
Sum of electronic and thermal Enthalpies -1264.121215 Eh
Sum of electronic and thermal Free Energies -1264.201626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1558 -3.5776 -1.1022 10.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5565 -134.5957 -145.2872 6.3929 12.8842 -4.6974

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