GENERAL INFO

Title: 000101152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 4
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: -765.561145597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3696 2.3506 0.5891 2.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3464 -93.5273 -92.6335 11.4797 -2.7485 -0.5437

JOB |

Energies

Energy Value Units
SCF Done: -765.561150956 Eh
Zero-point correction 0.239550 Eh
Thermal correction to Energy 0.252818 Eh
Thermal correction to Enthalpy 0.253762 Eh
Thermal correction to Gibbs Free Energy 0.199003 Eh
Sum of electronic and zero-point Energies -765.321601 Eh
Sum of electronic and thermal Energies -765.308333 Eh
Sum of electronic and thermal Enthalpies -765.307389 Eh
Sum of electronic and thermal Free Energies -765.362148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3174 2.4303 -0.0607 2.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8324 -94.1244 -92.4265 9.9762 -5.6967 -0.2210

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