GENERAL INFO

Title: 000110451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 4
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: -742.325980536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4140 -4.7153 1.9145 5.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8449 -82.8473 -89.9561 -9.0700 -7.9310 -0.0957

JOB |

Energies

Energy Value Units
SCF Done: -742.325976434 Eh
Zero-point correction 0.196833 Eh
Thermal correction to Energy 0.211193 Eh
Thermal correction to Enthalpy 0.212137 Eh
Thermal correction to Gibbs Free Energy 0.152795 Eh
Sum of electronic and zero-point Energies -742.129144 Eh
Sum of electronic and thermal Energies -742.114783 Eh
Sum of electronic and thermal Enthalpies -742.113839 Eh
Sum of electronic and thermal Free Energies -742.173181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1983 4.6581 -1.1709 5.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2098 -79.8342 -91.8133 7.2408 8.9391 0.3530

Report data Creative Commons License
This HTML file Creative Commons License