GENERAL INFO

Title: 000146108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -874.952350872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4345 4.1640 -1.1263 6.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5518 -111.9583 -112.8883 10.1775 9.2685 -8.4379

JOB |

Energies

Energy Value Units
SCF Done: -874.952336441 Eh
Zero-point correction 0.249489 Eh
Thermal correction to Energy 0.265545 Eh
Thermal correction to Enthalpy 0.266489 Eh
Thermal correction to Gibbs Free Energy 0.204014 Eh
Sum of electronic and zero-point Energies -874.702847 Eh
Sum of electronic and thermal Energies -874.686792 Eh
Sum of electronic and thermal Enthalpies -874.685848 Eh
Sum of electronic and thermal Free Energies -874.748322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5651 -3.9300 -1.4092 6.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2104 -114.0710 -111.9429 8.6831 -8.0989 8.9626

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