GENERAL INFO

Title: 000207830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -804.830941340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6508 -1.8077 2.2976 3.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6210 -96.7116 -104.1394 -8.8226 -13.1869 4.8418

JOB |

Energies

Energy Value Units
SCF Done: -804.830943424 Eh
Zero-point correction 0.260730 Eh
Thermal correction to Energy 0.279464 Eh
Thermal correction to Enthalpy 0.280409 Eh
Thermal correction to Gibbs Free Energy 0.211365 Eh
Sum of electronic and zero-point Energies -804.570214 Eh
Sum of electronic and thermal Energies -804.551479 Eh
Sum of electronic and thermal Enthalpies -804.550535 Eh
Sum of electronic and thermal Free Energies -804.619578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0590 1.6169 1.8975 3.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2452 -100.6236 -101.8782 -5.9609 15.6324 -3.8880

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