GENERAL INFO

Title: 000049720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33170
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: -652.411493465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7801 0.0983 0.0675 3.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7032 -87.1991 -86.2283 -13.8878 -0.6766 -0.5865

JOB |

Energies

Energy Value Units
SCF Done: -652.411495551 Eh
Zero-point correction 0.225691 Eh
Thermal correction to Energy 0.240220 Eh
Thermal correction to Enthalpy 0.241164 Eh
Thermal correction to Gibbs Free Energy 0.183975 Eh
Sum of electronic and zero-point Energies -652.185804 Eh
Sum of electronic and thermal Energies -652.171276 Eh
Sum of electronic and thermal Enthalpies -652.170331 Eh
Sum of electronic and thermal Free Energies -652.227520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7732 0.1300 0.2214 3.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9731 -87.4574 -86.2136 -13.7340 0.3553 -1.1403

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