GENERAL INFO

Title: 000085173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -614.331414163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2768 2.4525 0.4221 2.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3622 -73.5141 -74.8871 11.3229 0.4519 -1.5517

JOB |

Energies

Energy Value Units
SCF Done: -614.331452342 Eh
Zero-point correction 0.221322 Eh
Thermal correction to Energy 0.234676 Eh
Thermal correction to Enthalpy 0.235620 Eh
Thermal correction to Gibbs Free Energy 0.181097 Eh
Sum of electronic and zero-point Energies -614.110130 Eh
Sum of electronic and thermal Energies -614.096777 Eh
Sum of electronic and thermal Enthalpies -614.095833 Eh
Sum of electronic and thermal Free Energies -614.150356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3731 0.4304 2.4382 2.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7817 -73.4988 -75.7641 3.3260 10.1829 1.9075

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