GENERAL INFO

Title: 000278679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176855
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: -1052.72879483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3679 0.0133 -0.9900 1.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3648 -126.0584 -132.9263 2.5718 5.9119 -3.7468

JOB |

Energies

Energy Value Units
SCF Done: -1052.72885963 Eh
Zero-point correction 0.357681 Eh
Thermal correction to Energy 0.378186 Eh
Thermal correction to Enthalpy 0.379130 Eh
Thermal correction to Gibbs Free Energy 0.308833 Eh
Sum of electronic and zero-point Energies -1052.371178 Eh
Sum of electronic and thermal Energies -1052.350673 Eh
Sum of electronic and thermal Enthalpies -1052.349729 Eh
Sum of electronic and thermal Free Energies -1052.420027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3347 -0.1666 1.0212 1.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1802 -125.4064 -133.7190 -1.3745 -6.3553 -2.9255

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