GENERAL INFO

Title: 000277758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177538
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: -978.820726691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3853 1.1864 -1.2462 7.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3862 -121.9319 -138.2641 -3.8119 -1.7579 -14.8550

JOB |

Energies

Energy Value Units
SCF Done: -978.820729368 Eh
Zero-point correction 0.369759 Eh
Thermal correction to Energy 0.392730 Eh
Thermal correction to Enthalpy 0.393674 Eh
Thermal correction to Gibbs Free Energy 0.313991 Eh
Sum of electronic and zero-point Energies -978.450970 Eh
Sum of electronic and thermal Energies -978.427999 Eh
Sum of electronic and thermal Enthalpies -978.427055 Eh
Sum of electronic and thermal Free Energies -978.506738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3994 1.2052 -1.1397 7.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7679 -123.1907 -137.1029 -4.8242 -2.7378 -15.4687

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