GENERAL INFO

Title: 000094717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61592
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: -804.883272380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8075 0.1850 -0.8033 1.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3326 -87.9449 -106.1935 -0.6108 -5.1448 -0.7896

JOB |

Energies

Energy Value Units
SCF Done: -804.883268557 Eh
Zero-point correction 0.264065 Eh
Thermal correction to Energy 0.281527 Eh
Thermal correction to Enthalpy 0.282471 Eh
Thermal correction to Gibbs Free Energy 0.216390 Eh
Sum of electronic and zero-point Energies -804.619203 Eh
Sum of electronic and thermal Energies -804.601742 Eh
Sum of electronic and thermal Enthalpies -804.600798 Eh
Sum of electronic and thermal Free Energies -804.666878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8121 -0.1700 -0.7962 1.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7390 -87.9211 -106.1197 -0.4866 4.9160 0.3318

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