GENERAL INFO

Title: /opt [Isomer_Vd+CH3CO2H]+
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sharma, Akhilesh Kumar
Formula: C19H27N2O5Pd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1352.52023914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8636 -2.8967 -1.0474 3.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9623 -140.3084 -150.8613 8.6499 1.2606 9.3917

JOB |

Energies

Energy Value Units
SCF Done: -1352.52023914 Eh
Zero-point correction 0.447299 Eh
Thermal correction to Energy 0.477819 Eh
Thermal correction to Enthalpy 0.478764 Eh
Thermal correction to Gibbs Free Energy 0.380822 Eh
Sum of electronic and zero-point Energies -1352.072940 Eh
Sum of electronic and thermal Energies -1352.042420 Eh
Sum of electronic and thermal Enthalpies -1352.041475 Eh
Sum of electronic and thermal Free Energies -1352.139417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8636 -2.8967 -1.0474 3.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9624 -140.3084 -150.8613 8.6499 1.2606 9.3917

Report data Creative Commons License
This HTML file Creative Commons License