GENERAL INFO

Title: 000163125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1130.09070663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2841 3.3067 -0.0892 4.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7447 -153.6072 -141.7594 -5.8995 -3.6165 -4.8349

JOB |

Energies

Energy Value Units
SCF Done: -1130.09061521 Eh
Zero-point correction 0.391801 Eh
Thermal correction to Energy 0.413482 Eh
Thermal correction to Enthalpy 0.414426 Eh
Thermal correction to Gibbs Free Energy 0.342206 Eh
Sum of electronic and zero-point Energies -1129.698814 Eh
Sum of electronic and thermal Energies -1129.677133 Eh
Sum of electronic and thermal Enthalpies -1129.676189 Eh
Sum of electronic and thermal Free Energies -1129.748409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4889 -3.1559 0.0676 4.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3238 -152.1820 -142.2463 -7.0846 4.0393 5.0899

Report data Creative Commons License
This HTML file Creative Commons License