GENERAL INFO

Title: 000185262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111201
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: -1051.57068155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2458 0.6356 -0.2979 2.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0550 -129.9913 -131.1737 -6.5589 7.3413 7.2631

JOB |

Energies

Energy Value Units
SCF Done: -1051.57074441 Eh
Zero-point correction 0.335844 Eh
Thermal correction to Energy 0.354696 Eh
Thermal correction to Enthalpy 0.355641 Eh
Thermal correction to Gibbs Free Energy 0.286829 Eh
Sum of electronic and zero-point Energies -1051.234901 Eh
Sum of electronic and thermal Energies -1051.216048 Eh
Sum of electronic and thermal Enthalpies -1051.215104 Eh
Sum of electronic and thermal Free Energies -1051.283915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2416 0.6140 0.3655 2.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5356 -129.3087 -132.0869 6.0129 7.7557 -7.2722

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