GENERAL INFO

Title: 000281720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191745
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: -977.602973105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8428 -0.0957 0.1784 4.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0869 -116.4732 -129.7064 -5.2296 0.0771 -6.3577

JOB |

Energies

Energy Value Units
SCF Done: -977.602927261 Eh
Zero-point correction 0.353603 Eh
Thermal correction to Energy 0.373297 Eh
Thermal correction to Enthalpy 0.374241 Eh
Thermal correction to Gibbs Free Energy 0.306827 Eh
Sum of electronic and zero-point Energies -977.249324 Eh
Sum of electronic and thermal Energies -977.229630 Eh
Sum of electronic and thermal Enthalpies -977.228686 Eh
Sum of electronic and thermal Free Energies -977.296101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8359 0.1384 -0.2925 4.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2177 -115.6606 -130.0629 4.9435 -0.2619 5.9098

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