GENERAL INFO

Title: 000040541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25573
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: -650.000304193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2465 2.4300 0.0018 4.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7153 -68.4469 -83.5004 0.1834 -0.0059 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -650.000301566 Eh
Zero-point correction 0.182176 Eh
Thermal correction to Energy 0.194881 Eh
Thermal correction to Enthalpy 0.195825 Eh
Thermal correction to Gibbs Free Energy 0.142490 Eh
Sum of electronic and zero-point Energies -649.818126 Eh
Sum of electronic and thermal Energies -649.805421 Eh
Sum of electronic and thermal Enthalpies -649.804477 Eh
Sum of electronic and thermal Free Energies -649.857812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3053 -2.3245 -0.0022 4.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7104 -68.9211 -83.5005 -0.3349 0.0094 -0.0039

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