GENERAL INFO

Title: 000208852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -914.179954439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0982 -3.9151 0.2214 6.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6932 -102.4647 -109.7487 -0.2122 -12.3874 -6.4021

JOB |

Energies

Energy Value Units
SCF Done: -914.179932661 Eh
Zero-point correction 0.275592 Eh
Thermal correction to Energy 0.294516 Eh
Thermal correction to Enthalpy 0.295461 Eh
Thermal correction to Gibbs Free Energy 0.227570 Eh
Sum of electronic and zero-point Energies -913.904341 Eh
Sum of electronic and thermal Energies -913.885416 Eh
Sum of electronic and thermal Enthalpies -913.884472 Eh
Sum of electronic and thermal Free Energies -913.952363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0468 3.9782 0.2659 6.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8440 -102.0304 -109.0893 -0.5188 13.1180 -4.9626

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