GENERAL INFO

Title: 000177584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 4
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: -1051.63753673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8585 2.9175 -4.2870 5.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7690 -135.8126 -134.4991 -13.1158 -12.5626 -3.3343

JOB |

Energies

Energy Value Units
SCF Done: -1051.63754773 Eh
Zero-point correction 0.332305 Eh
Thermal correction to Energy 0.354792 Eh
Thermal correction to Enthalpy 0.355736 Eh
Thermal correction to Gibbs Free Energy 0.275922 Eh
Sum of electronic and zero-point Energies -1051.305243 Eh
Sum of electronic and thermal Energies -1051.282756 Eh
Sum of electronic and thermal Enthalpies -1051.281812 Eh
Sum of electronic and thermal Free Energies -1051.361625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8419 2.6796 -4.4429 5.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0504 -136.9678 -134.8781 -13.2671 -11.0027 -3.3407

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