GENERAL INFO

Title: 000102568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -954.711668259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2911 -0.2647 -2.9529 2.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2042 -112.4967 -119.4460 -6.4097 3.2731 1.4501

JOB |

Energies

Energy Value Units
SCF Done: -954.711670334 Eh
Zero-point correction 0.327993 Eh
Thermal correction to Energy 0.348728 Eh
Thermal correction to Enthalpy 0.349672 Eh
Thermal correction to Gibbs Free Energy 0.275057 Eh
Sum of electronic and zero-point Energies -954.383677 Eh
Sum of electronic and thermal Energies -954.362942 Eh
Sum of electronic and thermal Enthalpies -954.361998 Eh
Sum of electronic and thermal Free Energies -954.436614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5683 -0.0241 -2.9238 2.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1850 -110.0706 -120.1739 -5.4276 -3.2500 -1.4937

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