GENERAL INFO

Title: 000253474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155790
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: -978.819449229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2848 1.9752 1.3046 4.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7456 -131.1464 -126.4868 0.5531 1.7684 4.9587

JOB |

Energies

Energy Value Units
SCF Done: -978.819439899 Eh
Zero-point correction 0.377417 Eh
Thermal correction to Energy 0.396029 Eh
Thermal correction to Enthalpy 0.396973 Eh
Thermal correction to Gibbs Free Energy 0.332389 Eh
Sum of electronic and zero-point Energies -978.442023 Eh
Sum of electronic and thermal Energies -978.423411 Eh
Sum of electronic and thermal Enthalpies -978.422467 Eh
Sum of electronic and thermal Free Energies -978.487051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1601 2.1224 -1.3830 4.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8402 -130.9999 -126.9302 -0.4605 1.0570 -4.7992

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