GENERAL INFO

Title: 000084018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -822.088176312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2952 -0.7743 -0.6445 2.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7176 -93.9785 -95.1385 5.4902 6.4941 -9.2183

JOB |

Energies

Energy Value Units
SCF Done: -822.088073064 Eh
Zero-point correction 0.274082 Eh
Thermal correction to Energy 0.292669 Eh
Thermal correction to Enthalpy 0.293613 Eh
Thermal correction to Gibbs Free Energy 0.223822 Eh
Sum of electronic and zero-point Energies -821.813991 Eh
Sum of electronic and thermal Energies -821.795404 Eh
Sum of electronic and thermal Enthalpies -821.794460 Eh
Sum of electronic and thermal Free Energies -821.864251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2911 0.9256 -0.4190 2.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5830 -94.6196 -95.2125 4.3678 -7.3027 9.3735

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