GENERAL INFO

Title: 000061586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44780
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: -614.309627505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2923 -2.8178 -0.3451 2.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4374 -70.8675 -79.4420 3.9142 6.4656 -3.6273

JOB |

Energies

Energy Value Units
SCF Done: -614.309601800 Eh
Zero-point correction 0.219666 Eh
Thermal correction to Energy 0.233063 Eh
Thermal correction to Enthalpy 0.234007 Eh
Thermal correction to Gibbs Free Energy 0.179261 Eh
Sum of electronic and zero-point Energies -614.089936 Eh
Sum of electronic and thermal Energies -614.076539 Eh
Sum of electronic and thermal Enthalpies -614.075595 Eh
Sum of electronic and thermal Free Energies -614.130340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2476 -2.6708 0.9748 2.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9351 -69.0408 -81.2243 -2.6933 6.4049 1.4756

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