GENERAL INFO

Title: 000272596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO3
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: -977.609988040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3411 -1.3552 1.8413 2.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1148 -129.2780 -122.4875 -1.4924 -7.5576 -5.2703

JOB |

Energies

Energy Value Units
SCF Done: -977.610015715 Eh
Zero-point correction 0.351877 Eh
Thermal correction to Energy 0.371677 Eh
Thermal correction to Enthalpy 0.372621 Eh
Thermal correction to Gibbs Free Energy 0.304912 Eh
Sum of electronic and zero-point Energies -977.258139 Eh
Sum of electronic and thermal Energies -977.238339 Eh
Sum of electronic and thermal Enthalpies -977.237395 Eh
Sum of electronic and thermal Free Energies -977.305104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3585 1.8349 1.3597 2.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2638 -125.7516 -126.0328 0.9599 7.7802 6.2574

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