GENERAL INFO

Title: 000062580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44225
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: -765.593135545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5621 0.7162 1.4576 1.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5848 -87.4868 -95.1354 -6.1669 -3.8479 -4.5296

JOB |

Energies

Energy Value Units
SCF Done: -765.593196165 Eh
Zero-point correction 0.237128 Eh
Thermal correction to Energy 0.252857 Eh
Thermal correction to Enthalpy 0.253801 Eh
Thermal correction to Gibbs Free Energy 0.190949 Eh
Sum of electronic and zero-point Energies -765.356068 Eh
Sum of electronic and thermal Energies -765.340339 Eh
Sum of electronic and thermal Enthalpies -765.339395 Eh
Sum of electronic and thermal Free Energies -765.402247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4344 0.4745 1.5938 1.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8804 -87.0989 -97.0351 -4.9691 -3.7448 -3.4633

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