GENERAL INFO

Title: 000075855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -989.432964018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2979 -0.2243 -6.2459 6.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1883 -112.1525 -116.1928 -7.0784 17.1487 -5.4389

JOB |

Energies

Energy Value Units
SCF Done: -989.432950811 Eh
Zero-point correction 0.280599 Eh
Thermal correction to Energy 0.300034 Eh
Thermal correction to Enthalpy 0.300978 Eh
Thermal correction to Gibbs Free Energy 0.227881 Eh
Sum of electronic and zero-point Energies -989.152352 Eh
Sum of electronic and thermal Energies -989.132917 Eh
Sum of electronic and thermal Enthalpies -989.131973 Eh
Sum of electronic and thermal Free Energies -989.205070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1799 -0.6779 -6.2176 6.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5147 -112.9048 -116.4664 -6.0195 16.6615 -5.4540

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