GENERAL INFO

Title: 000108608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 5
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: -1026.23844565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9975 -1.4498 -0.2470 4.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1313 -109.9717 -121.7245 7.4952 14.4247 -1.1433

JOB |

Energies

Energy Value Units
SCF Done: -1026.23844230 Eh
Zero-point correction 0.261503 Eh
Thermal correction to Energy 0.282674 Eh
Thermal correction to Enthalpy 0.283618 Eh
Thermal correction to Gibbs Free Energy 0.204262 Eh
Sum of electronic and zero-point Energies -1025.976939 Eh
Sum of electronic and thermal Energies -1025.955768 Eh
Sum of electronic and thermal Enthalpies -1025.954824 Eh
Sum of electronic and thermal Free Energies -1026.034181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9480 1.5114 0.5196 4.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2520 -109.8363 -121.3980 -3.5062 -14.3079 0.9252

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