GENERAL INFO

Title: 000034359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -798.843785398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3646 -2.2686 0.9890 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9590 -93.6359 -94.1154 -7.8607 8.9870 2.2026

JOB |

Energies

Energy Value Units
SCF Done: -798.843780887 Eh
Zero-point correction 0.235163 Eh
Thermal correction to Energy 0.251771 Eh
Thermal correction to Enthalpy 0.252715 Eh
Thermal correction to Gibbs Free Energy 0.190908 Eh
Sum of electronic and zero-point Energies -798.608618 Eh
Sum of electronic and thermal Energies -798.592010 Eh
Sum of electronic and thermal Enthalpies -798.591066 Eh
Sum of electronic and thermal Free Energies -798.652873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3527 -2.2881 0.9600 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7376 -93.4124 -94.3467 -8.2816 8.7621 2.2821

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