GENERAL INFO

Title: 000171819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -798.837452863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4089 -1.8274 -0.8582 3.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7962 -92.0956 -94.1511 0.5976 0.1977 4.6193

JOB |

Energies

Energy Value Units
SCF Done: -798.837473356 Eh
Zero-point correction 0.233686 Eh
Thermal correction to Energy 0.250303 Eh
Thermal correction to Enthalpy 0.251247 Eh
Thermal correction to Gibbs Free Energy 0.189923 Eh
Sum of electronic and zero-point Energies -798.603787 Eh
Sum of electronic and thermal Energies -798.587171 Eh
Sum of electronic and thermal Enthalpies -798.586226 Eh
Sum of electronic and thermal Free Energies -798.647551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6125 1.7434 0.1217 3.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7640 -89.7928 -96.6239 1.7914 1.3277 3.1602

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