GENERAL INFO

Title: 000081317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50055
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: -765.592402281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2822 -0.2020 1.6278 1.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1948 -85.7402 -97.9783 4.6141 -3.6971 1.5423

JOB |

Energies

Energy Value Units
SCF Done: -765.592430938 Eh
Zero-point correction 0.237463 Eh
Thermal correction to Energy 0.253055 Eh
Thermal correction to Enthalpy 0.254000 Eh
Thermal correction to Gibbs Free Energy 0.191640 Eh
Sum of electronic and zero-point Energies -765.354968 Eh
Sum of electronic and thermal Energies -765.339376 Eh
Sum of electronic and thermal Enthalpies -765.338431 Eh
Sum of electronic and thermal Free Energies -765.400791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2452 0.4497 -1.5837 1.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1978 -86.2241 -97.3618 -4.9692 2.3373 3.3960

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