GENERAL INFO

Title: 000122686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91807
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: -952.333230550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6075 -3.6528 -0.6627 4.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7948 -127.3405 -115.8366 -30.5476 -6.4126 2.0182

JOB |

Energies

Energy Value Units
SCF Done: -952.333226545 Eh
Zero-point correction 0.282080 Eh
Thermal correction to Energy 0.300750 Eh
Thermal correction to Enthalpy 0.301694 Eh
Thermal correction to Gibbs Free Energy 0.232989 Eh
Sum of electronic and zero-point Energies -952.051146 Eh
Sum of electronic and thermal Energies -952.032477 Eh
Sum of electronic and thermal Enthalpies -952.031533 Eh
Sum of electronic and thermal Free Energies -952.100238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5872 -3.6810 0.5802 4.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9315 -127.4599 -116.1910 31.2610 -5.6686 -1.9332

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