GENERAL INFO

Title: 000039084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -952.318806000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2590 -2.3681 -0.5551 2.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2604 -113.1535 -125.6471 -1.2996 -5.8502 1.8808

JOB |

Energies

Energy Value Units
SCF Done: -952.318798938 Eh
Zero-point correction 0.282446 Eh
Thermal correction to Energy 0.301556 Eh
Thermal correction to Enthalpy 0.302500 Eh
Thermal correction to Gibbs Free Energy 0.233036 Eh
Sum of electronic and zero-point Energies -952.036353 Eh
Sum of electronic and thermal Energies -952.017243 Eh
Sum of electronic and thermal Enthalpies -952.016299 Eh
Sum of electronic and thermal Free Energies -952.085762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2081 -2.3993 -0.4285 2.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0517 -113.0918 -125.9343 -1.1567 -5.5502 1.0129

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