GENERAL INFO

Title: 000169282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -842.914495177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2543 4.8967 0.5208 7.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0150 -109.0748 -107.1419 -4.5075 -7.6168 4.0743

JOB |

Energies

Energy Value Units
SCF Done: -842.914481185 Eh
Zero-point correction 0.271553 Eh
Thermal correction to Energy 0.288575 Eh
Thermal correction to Enthalpy 0.289519 Eh
Thermal correction to Gibbs Free Energy 0.226289 Eh
Sum of electronic and zero-point Energies -842.642928 Eh
Sum of electronic and thermal Energies -842.625907 Eh
Sum of electronic and thermal Enthalpies -842.624962 Eh
Sum of electronic and thermal Free Energies -842.688193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3124 4.8331 -0.5276 7.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7953 -108.6174 -107.0096 4.5878 -8.0811 -4.0787

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