GENERAL INFO

Title: 000066347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -800.103713996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0125 -2.9749 -0.0011 2.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6575 -108.0093 -89.3447 -0.0028 3.8156 0.0159

JOB |

Energies

Energy Value Units
SCF Done: -800.103722062 Eh
Zero-point correction 0.255797 Eh
Thermal correction to Energy 0.273940 Eh
Thermal correction to Enthalpy 0.274885 Eh
Thermal correction to Gibbs Free Energy 0.207707 Eh
Sum of electronic and zero-point Energies -799.847925 Eh
Sum of electronic and thermal Energies -799.829782 Eh
Sum of electronic and thermal Enthalpies -799.828837 Eh
Sum of electronic and thermal Free Energies -799.896015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 2.9749 0.0051 2.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8052 -108.5619 -89.1968 -0.0005 -3.4604 0.0023

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