GENERAL INFO

Title: 000297390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3
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: -729.685519897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6999 0.5086 -0.1622 5.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9998 -90.0641 -96.7831 10.9203 0.3284 -0.1512

JOB |

Energies

Energy Value Units
SCF Done: -729.685536915 Eh
Zero-point correction 0.260970 Eh
Thermal correction to Energy 0.276369 Eh
Thermal correction to Enthalpy 0.277313 Eh
Thermal correction to Gibbs Free Energy 0.217811 Eh
Sum of electronic and zero-point Energies -729.424566 Eh
Sum of electronic and thermal Energies -729.409168 Eh
Sum of electronic and thermal Enthalpies -729.408224 Eh
Sum of electronic and thermal Free Energies -729.467726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7146 0.3471 -0.0115 5.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5754 -90.6638 -96.7649 11.1069 0.0643 -0.0199

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