GENERAL INFO

Title: 000079291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -589.836303728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1246 4.1228 1.5565 4.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0070 -70.4104 -73.5209 -6.1549 -1.6697 -0.0210

JOB |

Energies

Energy Value Units
SCF Done: -589.836308633 Eh
Zero-point correction 0.157942 Eh
Thermal correction to Energy 0.169655 Eh
Thermal correction to Enthalpy 0.170600 Eh
Thermal correction to Gibbs Free Energy 0.120037 Eh
Sum of electronic and zero-point Energies -589.678366 Eh
Sum of electronic and thermal Energies -589.666653 Eh
Sum of electronic and thermal Enthalpies -589.665709 Eh
Sum of electronic and thermal Free Energies -589.716272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4867 4.5865 1.6305 4.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1282 -72.3269 -73.8917 -1.2229 -0.6297 -0.8474

Report data Creative Commons License
This HTML file Creative Commons License