GENERAL INFO

Title: 000034657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28000
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: -652.409912507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8551 -0.1127 -0.3350 0.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5232 -80.9911 -83.1386 3.5201 -10.7395 0.6035

JOB |

Energies

Energy Value Units
SCF Done: -652.409919776 Eh
Zero-point correction 0.226948 Eh
Thermal correction to Energy 0.241367 Eh
Thermal correction to Enthalpy 0.242312 Eh
Thermal correction to Gibbs Free Energy 0.184355 Eh
Sum of electronic and zero-point Energies -652.182972 Eh
Sum of electronic and thermal Energies -652.168552 Eh
Sum of electronic and thermal Enthalpies -652.167608 Eh
Sum of electronic and thermal Free Energies -652.225565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8503 0.1239 -0.3435 0.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3405 -81.2251 -83.0313 3.6747 10.6149 -0.8905

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