GENERAL INFO

Title: 000233862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138429
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: -1052.75648282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5655 -0.5245 1.4336 1.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3019 -133.0219 -135.2351 -15.0130 -1.5271 -4.5016

JOB |

Energies

Energy Value Units
SCF Done: -1052.75643579 Eh
Zero-point correction 0.354432 Eh
Thermal correction to Energy 0.377509 Eh
Thermal correction to Enthalpy 0.378453 Eh
Thermal correction to Gibbs Free Energy 0.302023 Eh
Sum of electronic and zero-point Energies -1052.402004 Eh
Sum of electronic and thermal Energies -1052.378927 Eh
Sum of electronic and thermal Enthalpies -1052.377982 Eh
Sum of electronic and thermal Free Energies -1052.454412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6254 -0.5648 1.3934 1.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6019 -133.4648 -135.6863 -14.6589 -2.6252 -4.0882

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