GENERAL INFO

Title: 000188484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117770
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: -729.683243632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7014 0.2957 0.3794 0.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0137 -94.4489 -97.3666 2.2041 4.7854 -0.7260

JOB |

Energies

Energy Value Units
SCF Done: -729.683222332 Eh
Zero-point correction 0.260440 Eh
Thermal correction to Energy 0.276786 Eh
Thermal correction to Enthalpy 0.277731 Eh
Thermal correction to Gibbs Free Energy 0.215412 Eh
Sum of electronic and zero-point Energies -729.422783 Eh
Sum of electronic and thermal Energies -729.406436 Eh
Sum of electronic and thermal Enthalpies -729.405492 Eh
Sum of electronic and thermal Free Energies -729.467810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7518 0.1476 -0.3691 0.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6660 -94.3899 -97.8734 0.6350 3.8025 0.8883

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