GENERAL INFO

Title: 000095847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60594
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: -729.721065036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7768 1.2812 -0.0264 2.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9224 -100.8447 -86.0831 15.7731 -0.1673 -0.1470

JOB |

Energies

Energy Value Units
SCF Done: -729.721067567 Eh
Zero-point correction 0.257637 Eh
Thermal correction to Energy 0.273411 Eh
Thermal correction to Enthalpy 0.274356 Eh
Thermal correction to Gibbs Free Energy 0.210715 Eh
Sum of electronic and zero-point Energies -729.463431 Eh
Sum of electronic and thermal Energies -729.447656 Eh
Sum of electronic and thermal Enthalpies -729.446712 Eh
Sum of electronic and thermal Free Energies -729.510353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7938 1.2572 0.0270 2.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3958 -100.6634 -86.0831 -16.0383 -0.1722 0.1393

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