GENERAL INFO

Title: 000016212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 3
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: -1016.94017878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7520 -1.6257 -3.9233 4.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2614 -129.3201 -141.4369 3.1125 1.4780 1.2361

JOB |

Energies

Energy Value Units
SCF Done: -1016.94019720 Eh
Zero-point correction 0.378042 Eh
Thermal correction to Energy 0.401410 Eh
Thermal correction to Enthalpy 0.402354 Eh
Thermal correction to Gibbs Free Energy 0.321606 Eh
Sum of electronic and zero-point Energies -1016.562155 Eh
Sum of electronic and thermal Energies -1016.538787 Eh
Sum of electronic and thermal Enthalpies -1016.537843 Eh
Sum of electronic and thermal Free Energies -1016.618592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5564 -3.8189 2.0240 4.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1207 -132.2373 -137.9809 -4.6349 -1.2849 5.8213

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