GENERAL INFO

Title: 000127383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67631
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: -990.591178644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7832 0.7757 -1.3497 1.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5955 -103.7347 -123.1891 -22.1063 -5.8283 0.1013

JOB |

Energies

Energy Value Units
SCF Done: -990.591154146 Eh
Zero-point correction 0.301661 Eh
Thermal correction to Energy 0.323031 Eh
Thermal correction to Enthalpy 0.323975 Eh
Thermal correction to Gibbs Free Energy 0.246725 Eh
Sum of electronic and zero-point Energies -990.289493 Eh
Sum of electronic and thermal Energies -990.268123 Eh
Sum of electronic and thermal Enthalpies -990.267179 Eh
Sum of electronic and thermal Free Energies -990.344429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7672 0.6595 1.4187 1.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2475 -103.4168 -122.9172 22.0057 -4.0984 1.7621

Report data Creative Commons License
This HTML file Creative Commons License