GENERAL INFO

Title: 000246075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O3
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: -649.983633100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2914 1.8103 0.2246 1.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1081 -91.3790 -83.8398 10.0639 1.6483 -6.1784

JOB |

Energies

Energy Value Units
SCF Done: -649.983628483 Eh
Zero-point correction 0.180903 Eh
Thermal correction to Energy 0.194283 Eh
Thermal correction to Enthalpy 0.195227 Eh
Thermal correction to Gibbs Free Energy 0.138494 Eh
Sum of electronic and zero-point Energies -649.802725 Eh
Sum of electronic and thermal Energies -649.789346 Eh
Sum of electronic and thermal Enthalpies -649.788401 Eh
Sum of electronic and thermal Free Energies -649.845134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0452 -1.7770 0.5023 1.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0103 -96.7504 -80.9393 -5.6518 1.4694 -0.6550

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