GENERAL INFO

Title: 000029066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1027.38967523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0880 0.6476 -4.6746 6.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0073 -115.7746 -117.1454 5.1485 4.6743 -11.3135

JOB |

Energies

Energy Value Units
SCF Done: -1027.38969364 Eh
Zero-point correction 0.284877 Eh
Thermal correction to Energy 0.305750 Eh
Thermal correction to Enthalpy 0.306694 Eh
Thermal correction to Gibbs Free Energy 0.233398 Eh
Sum of electronic and zero-point Energies -1027.104817 Eh
Sum of electronic and thermal Energies -1027.083943 Eh
Sum of electronic and thermal Enthalpies -1027.082999 Eh
Sum of electronic and thermal Free Energies -1027.156295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6312 2.4136 3.2593 6.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6243 -106.6979 -126.7973 -4.9065 6.0765 3.7997

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