GENERAL INFO

Title: 000118460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -861.364252345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3139 1.6021 0.5539 2.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1442 -94.1387 -111.3303 -3.8470 -1.9230 4.5969

JOB |

Energies

Energy Value Units
SCF Done: -861.364213239 Eh
Zero-point correction 0.301375 Eh
Thermal correction to Energy 0.322095 Eh
Thermal correction to Enthalpy 0.323039 Eh
Thermal correction to Gibbs Free Energy 0.248964 Eh
Sum of electronic and zero-point Energies -861.062838 Eh
Sum of electronic and thermal Energies -861.042118 Eh
Sum of electronic and thermal Enthalpies -861.041174 Eh
Sum of electronic and thermal Free Energies -861.115250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3661 1.5087 -0.6776 2.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0050 -95.0099 -110.6507 3.2809 -2.5333 -5.6175

Report data Creative Commons License
This HTML file Creative Commons License