GENERAL INFO

Title: 000003331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -836.973088805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2759 -3.2907 3.9074 5.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6466 -103.6664 -95.2348 0.3988 -1.0045 5.6029

JOB |

Energies

Energy Value Units
SCF Done: -836.973086326 Eh
Zero-point correction 0.243791 Eh
Thermal correction to Energy 0.261039 Eh
Thermal correction to Enthalpy 0.261983 Eh
Thermal correction to Gibbs Free Energy 0.193691 Eh
Sum of electronic and zero-point Energies -836.729295 Eh
Sum of electronic and thermal Energies -836.712047 Eh
Sum of electronic and thermal Enthalpies -836.711103 Eh
Sum of electronic and thermal Free Energies -836.779395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 3.3290 -3.8847 5.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5637 -103.3136 -95.3100 0.0545 0.1534 5.3087

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