GENERAL INFO

Title: 000037733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25335
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: -1026.30353532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3447 -1.0858 0.7668 2.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3632 -112.2507 -127.9838 4.8152 -2.7338 1.2559

JOB |

Energies

Energy Value Units
SCF Done: -1026.30353494 Eh
Zero-point correction 0.263685 Eh
Thermal correction to Energy 0.283286 Eh
Thermal correction to Enthalpy 0.284231 Eh
Thermal correction to Gibbs Free Energy 0.212550 Eh
Sum of electronic and zero-point Energies -1026.039850 Eh
Sum of electronic and thermal Energies -1026.020248 Eh
Sum of electronic and thermal Enthalpies -1026.019304 Eh
Sum of electronic and thermal Free Energies -1026.090985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2625 1.2526 0.7598 2.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2313 -113.1083 -127.9320 5.5548 2.5369 -1.4272

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