GENERAL INFO

Title: 000004423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1015.65083293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7084 1.9603 2.1350 3.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9396 -136.4179 -130.9369 -10.3801 -0.9807 4.4122

JOB |

Energies

Energy Value Units
SCF Done: -1015.65071705 Eh
Zero-point correction 0.359024 Eh
Thermal correction to Energy 0.378646 Eh
Thermal correction to Enthalpy 0.379590 Eh
Thermal correction to Gibbs Free Energy 0.312337 Eh
Sum of electronic and zero-point Energies -1015.291693 Eh
Sum of electronic and thermal Energies -1015.272071 Eh
Sum of electronic and thermal Enthalpies -1015.271127 Eh
Sum of electronic and thermal Free Energies -1015.338380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8149 1.4516 2.4329 3.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7436 -135.8251 -129.7765 -10.2611 -2.3530 3.4431

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