GENERAL INFO

Title: 000030409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -835.665280666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6452 -4.9529 -1.3167 8.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5930 -105.3587 -98.0661 -7.2513 3.0846 0.1663

JOB |

Energies

Energy Value Units
SCF Done: -835.665280666 Eh
Zero-point correction 0.220731 Eh
Thermal correction to Energy 0.236152 Eh
Thermal correction to Enthalpy 0.237096 Eh
Thermal correction to Gibbs Free Energy 0.176585 Eh
Sum of electronic and zero-point Energies -835.444549 Eh
Sum of electronic and thermal Energies -835.429129 Eh
Sum of electronic and thermal Enthalpies -835.428185 Eh
Sum of electronic and thermal Free Energies -835.488696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5878 5.0791 1.1086 8.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7615 -105.3365 -98.3191 7.6435 -2.9136 0.2816

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