GENERAL INFO

Title: 000294922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O5
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: -1028.67512699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9516 1.6783 -0.4226 3.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8211 -127.3072 -116.1430 5.7773 9.3199 -9.8103

JOB |

Energies

Energy Value Units
SCF Done: -1028.67515145 Eh
Zero-point correction 0.309608 Eh
Thermal correction to Energy 0.330947 Eh
Thermal correction to Enthalpy 0.331891 Eh
Thermal correction to Gibbs Free Energy 0.254733 Eh
Sum of electronic and zero-point Energies -1028.365543 Eh
Sum of electronic and thermal Energies -1028.344205 Eh
Sum of electronic and thermal Enthalpies -1028.343260 Eh
Sum of electronic and thermal Free Energies -1028.420418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0220 1.4389 0.7115 3.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4422 -129.9907 -111.0537 -8.1231 -4.0364 -5.4275

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