GENERAL INFO

Title: 000085312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -574.877693477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0314 5.5032 1.1369 5.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9354 -69.5576 -67.4554 0.0031 -0.0064 4.3853

JOB |

Energies

Energy Value Units
SCF Done: -574.877691503 Eh
Zero-point correction 0.185352 Eh
Thermal correction to Energy 0.199501 Eh
Thermal correction to Enthalpy 0.200445 Eh
Thermal correction to Gibbs Free Energy 0.142414 Eh
Sum of electronic and zero-point Energies -574.692339 Eh
Sum of electronic and thermal Energies -574.678191 Eh
Sum of electronic and thermal Enthalpies -574.677247 Eh
Sum of electronic and thermal Free Energies -574.735277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0305 5.6078 -0.3611 5.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9351 -67.7983 -69.8224 -0.0018 -0.0040 4.1723

Report data Creative Commons License
This HTML file Creative Commons License