GENERAL INFO

Title: 000162979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -913.104037257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3725 0.3706 -2.5546 5.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4113 -119.8947 -108.7682 -7.9128 3.1384 -1.0741

JOB |

Energies

Energy Value Units
SCF Done: -913.104038818 Eh
Zero-point correction 0.257349 Eh
Thermal correction to Energy 0.273818 Eh
Thermal correction to Enthalpy 0.274762 Eh
Thermal correction to Gibbs Free Energy 0.212388 Eh
Sum of electronic and zero-point Energies -912.846690 Eh
Sum of electronic and thermal Energies -912.830221 Eh
Sum of electronic and thermal Enthalpies -912.829277 Eh
Sum of electronic and thermal Free Energies -912.891651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3571 0.6470 -2.5263 5.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3196 -119.8298 -109.1890 -7.9488 2.6453 -1.9736

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