GENERAL INFO

Title: 000219469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128875
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: -652.405326253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0822 0.7766 2.5361 2.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4853 -74.7765 -85.2464 -0.3059 3.1954 -1.7271

JOB |

Energies

Energy Value Units
SCF Done: -652.405370692 Eh
Zero-point correction 0.226456 Eh
Thermal correction to Energy 0.240828 Eh
Thermal correction to Enthalpy 0.241772 Eh
Thermal correction to Gibbs Free Energy 0.183494 Eh
Sum of electronic and zero-point Energies -652.178915 Eh
Sum of electronic and thermal Energies -652.164543 Eh
Sum of electronic and thermal Enthalpies -652.163599 Eh
Sum of electronic and thermal Free Energies -652.221876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1436 -1.5225 2.1401 2.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5130 -76.5927 -82.8593 0.8134 -2.8551 4.3169

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