GENERAL INFO

Title: 000174533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1092.02308858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7424 6.3085 -4.5167 9.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0001 -148.7624 -148.1426 -13.5306 16.3408 5.1650

JOB |

Energies

Energy Value Units
SCF Done: -1092.02305048 Eh
Zero-point correction 0.382367 Eh
Thermal correction to Energy 0.406018 Eh
Thermal correction to Enthalpy 0.406963 Eh
Thermal correction to Gibbs Free Energy 0.325345 Eh
Sum of electronic and zero-point Energies -1091.640684 Eh
Sum of electronic and thermal Energies -1091.617032 Eh
Sum of electronic and thermal Enthalpies -1091.616088 Eh
Sum of electronic and thermal Free Energies -1091.697705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2748 -7.0792 -1.9205 9.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0326 -148.3937 -143.7105 22.2823 0.7687 -2.6555

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