GENERAL INFO

Title: 000278025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO5
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: -1127.88782762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7375 -2.9049 2.0493 3.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7629 -139.2274 -140.7578 22.1945 -2.5221 -1.3718

JOB |

Energies

Energy Value Units
SCF Done: -1127.88783466 Eh
Zero-point correction 0.355071 Eh
Thermal correction to Energy 0.380188 Eh
Thermal correction to Enthalpy 0.381132 Eh
Thermal correction to Gibbs Free Energy 0.298100 Eh
Sum of electronic and zero-point Energies -1127.532764 Eh
Sum of electronic and thermal Energies -1127.507647 Eh
Sum of electronic and thermal Enthalpies -1127.506702 Eh
Sum of electronic and thermal Free Energies -1127.589735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7678 -3.3468 -1.1535 3.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1996 -139.0451 -141.5634 -22.6460 3.6172 0.3121

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