GENERAL INFO

Title: 000084641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54752
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: -803.660850708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7832 -2.0895 0.4955 2.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4360 -92.7615 -102.0545 4.1581 9.6569 -1.6980

JOB |

Energies

Energy Value Units
SCF Done: -803.660866813 Eh
Zero-point correction 0.241633 Eh
Thermal correction to Energy 0.258528 Eh
Thermal correction to Enthalpy 0.259473 Eh
Thermal correction to Gibbs Free Energy 0.192927 Eh
Sum of electronic and zero-point Energies -803.419234 Eh
Sum of electronic and thermal Energies -803.402338 Eh
Sum of electronic and thermal Enthalpies -803.401394 Eh
Sum of electronic and thermal Free Energies -803.467940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7552 -2.0915 0.5300 2.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7580 -92.7294 -102.5906 4.3754 9.3048 -1.8448

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