GENERAL INFO

Title: 000296000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO4
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: -1052.81255954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6628 -2.6988 0.4186 2.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6222 -126.0488 -135.2852 6.3237 1.8979 -1.4172

JOB |

Energies

Energy Value Units
SCF Done: -1052.81257147 Eh
Zero-point correction 0.356638 Eh
Thermal correction to Energy 0.377821 Eh
Thermal correction to Enthalpy 0.378765 Eh
Thermal correction to Gibbs Free Energy 0.305732 Eh
Sum of electronic and zero-point Energies -1052.455933 Eh
Sum of electronic and thermal Energies -1052.434750 Eh
Sum of electronic and thermal Enthalpies -1052.433806 Eh
Sum of electronic and thermal Free Energies -1052.506840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0159 -2.6112 0.2245 2.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9499 -126.9538 -135.5394 4.4520 1.2898 -1.4729

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