GENERAL INFO

Title: 000226486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.346016493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0060 -2.4042 0.4146 3.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0817 -64.2016 -84.3240 -12.4528 0.3857 -1.0998

JOB |

Energies

Energy Value Units
SCF Done: -652.346023852 Eh
Zero-point correction 0.225311 Eh
Thermal correction to Energy 0.240189 Eh
Thermal correction to Enthalpy 0.241134 Eh
Thermal correction to Gibbs Free Energy 0.183127 Eh
Sum of electronic and zero-point Energies -652.120712 Eh
Sum of electronic and thermal Energies -652.105834 Eh
Sum of electronic and thermal Enthalpies -652.104890 Eh
Sum of electronic and thermal Free Energies -652.162897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8674 -3.0306 -0.1906 3.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4543 -76.9593 -84.3805 16.5492 -0.8212 -0.2074

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