GENERAL INFO

Title: 000030025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21075
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: -874.955653677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7159 2.3706 3.1767 6.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8545 -94.5777 -108.6995 1.8927 -7.5728 -4.8665

JOB |

Energies

Energy Value Units
SCF Done: -874.955616317 Eh
Zero-point correction 0.245117 Eh
Thermal correction to Energy 0.263389 Eh
Thermal correction to Enthalpy 0.264333 Eh
Thermal correction to Gibbs Free Energy 0.196559 Eh
Sum of electronic and zero-point Energies -874.710500 Eh
Sum of electronic and thermal Energies -874.692228 Eh
Sum of electronic and thermal Enthalpies -874.691283 Eh
Sum of electronic and thermal Free Energies -874.759058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5172 -2.7108 3.1933 6.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7843 -94.3863 -109.8463 1.6999 7.7806 3.6908

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