GENERAL INFO

Title: 000181650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 2
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: -421.438364106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2469 0.6302 -0.3765 2.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4352 -52.1460 -54.4547 -6.9723 1.3774 0.5264

JOB |

Energies

Energy Value Units
SCF Done: -421.438352752 Eh
Zero-point correction 0.133847 Eh
Thermal correction to Energy 0.141937 Eh
Thermal correction to Enthalpy 0.142881 Eh
Thermal correction to Gibbs Free Energy 0.100846 Eh
Sum of electronic and zero-point Energies -421.304505 Eh
Sum of electronic and thermal Energies -421.296416 Eh
Sum of electronic and thermal Enthalpies -421.295472 Eh
Sum of electronic and thermal Free Energies -421.337506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2267 0.7782 -0.1548 2.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8544 -52.9589 -54.1677 -6.8288 0.5744 0.4286

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