GENERAL INFO

Title: 000187097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -611.939108751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9649 -4.2598 0.5724 5.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9643 -77.1542 -78.8984 0.7564 4.6579 -2.0556

JOB |

Energies

Energy Value Units
SCF Done: -611.939114287 Eh
Zero-point correction 0.177699 Eh
Thermal correction to Energy 0.189195 Eh
Thermal correction to Enthalpy 0.190139 Eh
Thermal correction to Gibbs Free Energy 0.140777 Eh
Sum of electronic and zero-point Energies -611.761415 Eh
Sum of electronic and thermal Energies -611.749920 Eh
Sum of electronic and thermal Enthalpies -611.748976 Eh
Sum of electronic and thermal Free Energies -611.798337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0320 4.2343 -0.3788 5.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8616 -76.0742 -79.2609 -0.5642 -4.3902 -2.1826

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