GENERAL INFO

Title: 000095289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -651.139849909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2775 -1.6318 -0.5347 1.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0598 -75.1555 -82.9351 -4.8337 2.7955 -1.3470

JOB |

Energies

Energy Value Units
SCF Done: -651.139864231 Eh
Zero-point correction 0.204129 Eh
Thermal correction to Energy 0.217487 Eh
Thermal correction to Enthalpy 0.218431 Eh
Thermal correction to Gibbs Free Energy 0.163546 Eh
Sum of electronic and zero-point Energies -650.935735 Eh
Sum of electronic and thermal Energies -650.922377 Eh
Sum of electronic and thermal Enthalpies -650.921433 Eh
Sum of electronic and thermal Free Energies -650.976319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2753 1.5681 0.7008 1.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1904 -74.9276 -82.8075 4.9653 -2.4957 -0.4178

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