GENERAL INFO

Title: 000093078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59621
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: -989.424843340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6400 0.5065 -3.6483 3.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6392 -115.7414 -119.4486 -12.8671 -6.9292 3.3853

JOB |

Energies

Energy Value Units
SCF Done: -989.424816075 Eh
Zero-point correction 0.280399 Eh
Thermal correction to Energy 0.299660 Eh
Thermal correction to Enthalpy 0.300604 Eh
Thermal correction to Gibbs Free Energy 0.229890 Eh
Sum of electronic and zero-point Energies -989.144417 Eh
Sum of electronic and thermal Energies -989.125156 Eh
Sum of electronic and thermal Enthalpies -989.124212 Eh
Sum of electronic and thermal Free Energies -989.194926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3772 -2.1866 -3.0080 3.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4242 -119.8227 -113.8886 -7.6497 12.6476 -4.0479

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