GENERAL INFO

Title: 000294676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO3
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: -980.019468219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9391 0.2955 -0.5175 2.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2064 -115.7418 -130.8770 -5.4366 -1.7402 -2.0885

JOB |

Energies

Energy Value Units
SCF Done: -980.019425839 Eh
Zero-point correction 0.389423 Eh
Thermal correction to Energy 0.413084 Eh
Thermal correction to Enthalpy 0.414028 Eh
Thermal correction to Gibbs Free Energy 0.334604 Eh
Sum of electronic and zero-point Energies -979.630003 Eh
Sum of electronic and thermal Energies -979.606342 Eh
Sum of electronic and thermal Enthalpies -979.605398 Eh
Sum of electronic and thermal Free Energies -979.684822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8540 -0.8255 0.4124 2.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6674 -117.1529 -131.3078 5.1328 1.3714 -1.2797

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