GENERAL INFO

Title: 000241276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
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: -781.552200221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6939 -0.1486 3.6439 7.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9030 -89.8827 -96.6640 -10.4250 -11.9630 0.8748

JOB |

Energies

Energy Value Units
SCF Done: -781.552225004 Eh
Zero-point correction 0.226742 Eh
Thermal correction to Energy 0.240970 Eh
Thermal correction to Enthalpy 0.241914 Eh
Thermal correction to Gibbs Free Energy 0.184502 Eh
Sum of electronic and zero-point Energies -781.325483 Eh
Sum of electronic and thermal Energies -781.311255 Eh
Sum of electronic and thermal Enthalpies -781.310311 Eh
Sum of electronic and thermal Free Energies -781.367723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1603 2.1030 1.5556 7.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0162 -89.8088 -93.2260 -15.0844 1.3010 -0.9166

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