GENERAL INFO

Title: 000273775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O4
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: -844.068255274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9428 -3.3780 0.6899 3.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1561 -97.3629 -108.1958 -6.6330 -4.2479 -3.8530

JOB |

Energies

Energy Value Units
SCF Done: -844.068302111 Eh
Zero-point correction 0.296211 Eh
Thermal correction to Energy 0.312317 Eh
Thermal correction to Enthalpy 0.313261 Eh
Thermal correction to Gibbs Free Energy 0.251335 Eh
Sum of electronic and zero-point Energies -843.772091 Eh
Sum of electronic and thermal Energies -843.755985 Eh
Sum of electronic and thermal Enthalpies -843.755041 Eh
Sum of electronic and thermal Free Energies -843.816967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8476 -3.4925 -0.2134 3.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9405 -95.8490 -109.5212 -4.8625 -5.6211 -0.4919

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