GENERAL INFO

Title: 000083282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -652.339152095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7488 2.2886 0.9977 2.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3963 -84.0510 -84.1858 0.4487 0.5511 -2.8942

JOB |

Energies

Energy Value Units
SCF Done: -652.339173558 Eh
Zero-point correction 0.226164 Eh
Thermal correction to Energy 0.240714 Eh
Thermal correction to Enthalpy 0.241658 Eh
Thermal correction to Gibbs Free Energy 0.182227 Eh
Sum of electronic and zero-point Energies -652.113009 Eh
Sum of electronic and thermal Energies -652.098460 Eh
Sum of electronic and thermal Enthalpies -652.097515 Eh
Sum of electronic and thermal Free Energies -652.156947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8040 -0.9817 2.2767 2.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9393 -81.4586 -87.1999 0.0173 -0.5694 0.4377

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