GENERAL INFO

Title: 000169485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 3
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: -553.095987479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6185 -1.2540 -4.0626 4.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3148 -65.3424 -63.9448 -2.0388 -5.5871 1.0832

JOB |

Energies

Energy Value Units
SCF Done: -553.095991066 Eh
Zero-point correction 0.174082 Eh
Thermal correction to Energy 0.186829 Eh
Thermal correction to Enthalpy 0.187773 Eh
Thermal correction to Gibbs Free Energy 0.133074 Eh
Sum of electronic and zero-point Energies -552.921909 Eh
Sum of electronic and thermal Energies -552.909162 Eh
Sum of electronic and thermal Enthalpies -552.908218 Eh
Sum of electronic and thermal Free Energies -552.962917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1612 4.3986 0.0281 4.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9256 -65.5066 -65.8646 5.6877 0.0308 -0.0448

Report data Creative Commons License
This HTML file Creative Commons License