GENERAL INFO

Title: 000176834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 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: -954.732020079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2288 -0.3163 3.7755 4.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2292 -130.6079 -116.6518 -7.1386 -6.5963 -1.5420

JOB |

Energies

Energy Value Units
SCF Done: -954.731986080 Eh
Zero-point correction 0.326417 Eh
Thermal correction to Energy 0.347016 Eh
Thermal correction to Enthalpy 0.347960 Eh
Thermal correction to Gibbs Free Energy 0.275098 Eh
Sum of electronic and zero-point Energies -954.405569 Eh
Sum of electronic and thermal Energies -954.384971 Eh
Sum of electronic and thermal Enthalpies -954.384026 Eh
Sum of electronic and thermal Free Energies -954.456888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2095 -1.8820 3.3006 4.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8079 -126.4025 -120.3746 -5.0107 -8.7824 -6.4866

Report data Creative Commons License
This HTML file Creative Commons License