GENERAL INFO

Title: 000180329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -649.858133872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6206 -3.8234 0.8345 4.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3350 -80.0518 -88.3988 -5.5770 -3.5008 -4.6205

JOB |

Energies

Energy Value Units
SCF Done: -649.858151256 Eh
Zero-point correction 0.178004 Eh
Thermal correction to Energy 0.192153 Eh
Thermal correction to Enthalpy 0.193097 Eh
Thermal correction to Gibbs Free Energy 0.135513 Eh
Sum of electronic and zero-point Energies -649.680147 Eh
Sum of electronic and thermal Energies -649.665998 Eh
Sum of electronic and thermal Enthalpies -649.665054 Eh
Sum of electronic and thermal Free Energies -649.722638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6798 3.8498 0.5477 4.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1743 -79.9962 -89.0745 -4.6609 3.5202 4.1527

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