GENERAL INFO

Title: 000065960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -914.461059873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6547 3.9742 3.3639 5.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0949 -104.6176 -109.9743 -0.6517 5.2325 1.0255

JOB |

Energies

Energy Value Units
SCF Done: -914.461136117 Eh
Zero-point correction 0.292692 Eh
Thermal correction to Energy 0.310740 Eh
Thermal correction to Enthalpy 0.311684 Eh
Thermal correction to Gibbs Free Energy 0.247427 Eh
Sum of electronic and zero-point Energies -914.168444 Eh
Sum of electronic and thermal Energies -914.150396 Eh
Sum of electronic and thermal Enthalpies -914.149452 Eh
Sum of electronic and thermal Free Energies -914.213709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5873 -4.7272 2.2323 5.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8053 -105.0181 -110.0975 0.9157 -5.4548 0.4294

Report data Creative Commons License
This HTML file Creative Commons License