GENERAL INFO

Title: 000104653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 3
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: -729.722607529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1256 0.6554 1.8787 2.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6523 -91.0267 -97.9988 6.6207 9.1675 6.4742

JOB |

Energies

Energy Value Units
SCF Done: -729.722597562 Eh
Zero-point correction 0.259676 Eh
Thermal correction to Energy 0.276369 Eh
Thermal correction to Enthalpy 0.277313 Eh
Thermal correction to Gibbs Free Energy 0.210435 Eh
Sum of electronic and zero-point Energies -729.462921 Eh
Sum of electronic and thermal Energies -729.446229 Eh
Sum of electronic and thermal Enthalpies -729.445285 Eh
Sum of electronic and thermal Free Energies -729.512162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2105 0.9101 -1.7129 2.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1115 -88.7792 -99.0417 -7.3526 7.9041 -5.8076

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