GENERAL INFO

Title: 000194012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -990.595332833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0507 3.6845 -3.0414 4.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8671 -122.4804 -118.1090 -9.8727 -2.8602 3.7800

JOB |

Energies

Energy Value Units
SCF Done: -990.595289415 Eh
Zero-point correction 0.301857 Eh
Thermal correction to Energy 0.323113 Eh
Thermal correction to Enthalpy 0.324057 Eh
Thermal correction to Gibbs Free Energy 0.245198 Eh
Sum of electronic and zero-point Energies -990.293433 Eh
Sum of electronic and thermal Energies -990.272176 Eh
Sum of electronic and thermal Enthalpies -990.271232 Eh
Sum of electronic and thermal Free Energies -990.350091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9652 4.1335 2.4311 4.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6661 -123.0161 -117.2287 10.0238 -3.4949 -2.6134

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