GENERAL INFO

Title: 000070149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -613.144759088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2751 -1.3153 2.4861 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9660 -75.0367 -80.1942 -5.6470 4.4212 0.9531

JOB |

Energies

Energy Value Units
SCF Done: -613.144751069 Eh
Zero-point correction 0.196527 Eh
Thermal correction to Energy 0.210663 Eh
Thermal correction to Enthalpy 0.211607 Eh
Thermal correction to Gibbs Free Energy 0.153430 Eh
Sum of electronic and zero-point Energies -612.948224 Eh
Sum of electronic and thermal Energies -612.934088 Eh
Sum of electronic and thermal Enthalpies -612.933144 Eh
Sum of electronic and thermal Free Energies -612.991321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4026 1.4362 2.4003 2.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5510 -75.3128 -80.4574 -5.7033 -3.0883 -1.6124

Report data Creative Commons License
This HTML file Creative Commons License