GENERAL INFO

Title: 000094690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -974.201359338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8589 3.7340 -3.0757 6.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6103 -128.8170 -116.3537 -16.6432 -8.1573 -6.2231

JOB |

Energies

Energy Value Units
SCF Done: -974.201358303 Eh
Zero-point correction 0.298320 Eh
Thermal correction to Energy 0.318291 Eh
Thermal correction to Enthalpy 0.319235 Eh
Thermal correction to Gibbs Free Energy 0.246668 Eh
Sum of electronic and zero-point Energies -973.903039 Eh
Sum of electronic and thermal Energies -973.883067 Eh
Sum of electronic and thermal Enthalpies -973.882123 Eh
Sum of electronic and thermal Free Energies -973.954690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0075 -3.7464 -2.8633 6.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1626 -128.3195 -117.5346 -16.3293 8.1610 6.7850

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