GENERAL INFO

Title: 000013862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9712
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: -421.444269572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0996 5.1708 0.0019 5.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7996 -65.6934 -53.7776 0.4798 0.0002 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -421.444269903 Eh
Zero-point correction 0.132550 Eh
Thermal correction to Energy 0.141333 Eh
Thermal correction to Enthalpy 0.142278 Eh
Thermal correction to Gibbs Free Energy 0.099061 Eh
Sum of electronic and zero-point Energies -421.311720 Eh
Sum of electronic and thermal Energies -421.302937 Eh
Sum of electronic and thermal Enthalpies -421.301992 Eh
Sum of electronic and thermal Free Energies -421.345209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0121 -5.1717 -0.0019 5.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7905 -66.2432 -53.7776 -0.0598 -0.0001 -0.0088

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