GENERAL INFO

Title: 000289949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO3
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: -978.835140066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0908 -2.2364 -2.7497 3.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5164 -136.2817 -131.1560 -14.0667 2.6700 -4.5410

JOB |

Energies

Energy Value Units
SCF Done: -978.835114709 Eh
Zero-point correction 0.375787 Eh
Thermal correction to Energy 0.396419 Eh
Thermal correction to Enthalpy 0.397363 Eh
Thermal correction to Gibbs Free Energy 0.325343 Eh
Sum of electronic and zero-point Energies -978.459328 Eh
Sum of electronic and thermal Energies -978.438696 Eh
Sum of electronic and thermal Enthalpies -978.437751 Eh
Sum of electronic and thermal Free Energies -978.509771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1891 -1.2561 -3.2800 3.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5679 -133.1517 -133.6293 -13.8438 -0.9543 -5.4150

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