GENERAL INFO

Title: 000082405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -554.200199550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4208 5.9428 -0.1177 6.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2934 -71.4370 -63.9300 5.2050 -12.0077 -1.0228

JOB |

Energies

Energy Value Units
SCF Done: -554.200161639 Eh
Zero-point correction 0.196637 Eh
Thermal correction to Energy 0.209910 Eh
Thermal correction to Enthalpy 0.210854 Eh
Thermal correction to Gibbs Free Energy 0.153483 Eh
Sum of electronic and zero-point Energies -554.003524 Eh
Sum of electronic and thermal Energies -553.990252 Eh
Sum of electronic and thermal Enthalpies -553.989307 Eh
Sum of electronic and thermal Free Energies -554.046679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6705 -5.7924 -0.7122 6.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4845 -72.7646 -63.2353 -7.2572 10.9074 -2.7014

Report data Creative Commons License
This HTML file Creative Commons License