GENERAL INFO

Title: 000290099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182854
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: -978.836326160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1765 -5.1203 1.4822 5.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1415 -128.1148 -134.2078 -3.5444 7.5783 4.6325

JOB |

Energies

Energy Value Units
SCF Done: -978.836201044 Eh
Zero-point correction 0.374423 Eh
Thermal correction to Energy 0.393846 Eh
Thermal correction to Enthalpy 0.394790 Eh
Thermal correction to Gibbs Free Energy 0.328382 Eh
Sum of electronic and zero-point Energies -978.461778 Eh
Sum of electronic and thermal Energies -978.442355 Eh
Sum of electronic and thermal Enthalpies -978.441411 Eh
Sum of electronic and thermal Free Energies -978.507819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5581 -5.2558 0.7172 5.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7250 -128.8377 -130.7411 -5.5690 7.4877 3.7596

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