GENERAL INFO

Title: 000180702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -803.643672773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9589 -3.3165 1.5900 3.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9714 -99.5532 -101.1953 -18.1607 0.4155 -1.8277

JOB |

Energies

Energy Value Units
SCF Done: -803.643617601 Eh
Zero-point correction 0.243665 Eh
Thermal correction to Energy 0.259259 Eh
Thermal correction to Enthalpy 0.260203 Eh
Thermal correction to Gibbs Free Energy 0.199253 Eh
Sum of electronic and zero-point Energies -803.399952 Eh
Sum of electronic and thermal Energies -803.384359 Eh
Sum of electronic and thermal Enthalpies -803.383415 Eh
Sum of electronic and thermal Free Energies -803.444365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9637 -3.6532 0.4142 3.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6129 -98.5376 -102.3164 -17.0666 -5.2698 -1.4881

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