GENERAL INFO

Title: 000184667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -690.409310891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5344 6.5593 -2.5051 7.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6940 -94.8762 -90.5909 -4.1224 8.5835 -0.3239

JOB |

Energies

Energy Value Units
SCF Done: -690.409312562 Eh
Zero-point correction 0.232746 Eh
Thermal correction to Energy 0.247054 Eh
Thermal correction to Enthalpy 0.247998 Eh
Thermal correction to Gibbs Free Energy 0.189937 Eh
Sum of electronic and zero-point Energies -690.176566 Eh
Sum of electronic and thermal Energies -690.162259 Eh
Sum of electronic and thermal Enthalpies -690.161315 Eh
Sum of electronic and thermal Free Energies -690.219376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4678 -6.5555 -2.5546 7.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8280 -95.5125 -90.7460 -4.8595 -8.8105 0.1155

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