GENERAL INFO

Title: 000078522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53032
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: -421.423967237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5830 0.0135 -1.0766 1.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0134 -48.9208 -59.4800 0.0274 -2.4223 0.0570

JOB |

Energies

Energy Value Units
SCF Done: -421.423968564 Eh
Zero-point correction 0.133307 Eh
Thermal correction to Energy 0.140708 Eh
Thermal correction to Enthalpy 0.141652 Eh
Thermal correction to Gibbs Free Energy 0.100747 Eh
Sum of electronic and zero-point Energies -421.290662 Eh
Sum of electronic and thermal Energies -421.283261 Eh
Sum of electronic and thermal Enthalpies -421.282317 Eh
Sum of electronic and thermal Free Energies -421.323221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5735 0.0196 -1.0816 1.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9125 -48.9217 -59.4992 0.0337 -2.2059 0.1140

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