GENERAL INFO

Title: 000201298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1129.27452789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1987 7.2548 0.3432 10.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0951 -103.7191 -139.7601 17.0526 1.3884 0.2201

JOB |

Energies

Energy Value Units
SCF Done: -1129.27453218 Eh
Zero-point correction 0.384112 Eh
Thermal correction to Energy 0.405752 Eh
Thermal correction to Enthalpy 0.406697 Eh
Thermal correction to Gibbs Free Energy 0.335583 Eh
Sum of electronic and zero-point Energies -1128.890420 Eh
Sum of electronic and thermal Energies -1128.868780 Eh
Sum of electronic and thermal Enthalpies -1128.867836 Eh
Sum of electronic and thermal Free Energies -1128.938949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9577 -7.4540 -0.5298 10.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7867 -103.1428 -139.7102 -16.9347 -0.4901 -0.0699

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