GENERAL INFO

Title: 000159151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -899.397120805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5099 0.9263 0.0229 3.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7072 -107.3574 -110.7015 9.4022 -1.8926 -4.8693

JOB |

Energies

Energy Value Units
SCF Done: -899.397111672 Eh
Zero-point correction 0.307081 Eh
Thermal correction to Energy 0.327651 Eh
Thermal correction to Enthalpy 0.328595 Eh
Thermal correction to Gibbs Free Energy 0.257712 Eh
Sum of electronic and zero-point Energies -899.090031 Eh
Sum of electronic and thermal Energies -899.069460 Eh
Sum of electronic and thermal Enthalpies -899.068516 Eh
Sum of electronic and thermal Free Energies -899.139399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2059 -1.7019 0.0888 3.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4439 -112.4906 -109.5766 -7.7210 4.0183 -4.2955

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