GENERAL INFO

Title: 000161277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -911.777788834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5624 -5.7454 -0.0140 6.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4817 -105.3354 -112.6069 -1.5143 -6.6257 -4.6899

JOB |

Energies

Energy Value Units
SCF Done: -911.777763236 Eh
Zero-point correction 0.228256 Eh
Thermal correction to Energy 0.245963 Eh
Thermal correction to Enthalpy 0.246908 Eh
Thermal correction to Gibbs Free Energy 0.180852 Eh
Sum of electronic and zero-point Energies -911.549507 Eh
Sum of electronic and thermal Energies -911.531800 Eh
Sum of electronic and thermal Enthalpies -911.530856 Eh
Sum of electronic and thermal Free Energies -911.596911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3519 5.7457 1.2052 6.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3979 -104.2804 -114.1480 -0.8673 6.7545 -2.6503

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