GENERAL INFO

Title: 000100167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81729
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: -553.105448422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6796 -1.8910 0.2655 6.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0375 -75.1837 -63.2941 -2.4764 -1.3752 -1.3601

JOB |

Energies

Energy Value Units
SCF Done: -553.105431980 Eh
Zero-point correction 0.176319 Eh
Thermal correction to Energy 0.187634 Eh
Thermal correction to Enthalpy 0.188579 Eh
Thermal correction to Gibbs Free Energy 0.138375 Eh
Sum of electronic and zero-point Energies -552.929113 Eh
Sum of electronic and thermal Energies -552.917798 Eh
Sum of electronic and thermal Enthalpies -552.916853 Eh
Sum of electronic and thermal Free Energies -552.967057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6644 -1.9112 -0.4432 6.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1114 -75.3065 -63.1638 2.4114 -1.3109 -0.0211

Report data Creative Commons License
This HTML file Creative Commons License