GENERAL INFO

Title: 000162851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 5
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: -912.104590326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3285 2.8292 -4.7342 7.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6813 -111.0010 -98.0725 -1.4184 2.8485 10.1880

JOB |

Energies

Energy Value Units
SCF Done: -912.104566967 Eh
Zero-point correction 0.245606 Eh
Thermal correction to Energy 0.264132 Eh
Thermal correction to Enthalpy 0.265076 Eh
Thermal correction to Gibbs Free Energy 0.196515 Eh
Sum of electronic and zero-point Energies -911.858961 Eh
Sum of electronic and thermal Energies -911.840435 Eh
Sum of electronic and thermal Enthalpies -911.839491 Eh
Sum of electronic and thermal Free Energies -911.908052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3026 3.3562 4.4023 7.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0014 -112.4779 -96.8718 1.0619 2.9097 -9.1315

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