GENERAL INFO

Title: 000005146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2883
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: -421.439522163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2412 -2.0452 0.3200 2.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8282 -46.5838 -56.5922 3.0656 1.0437 -1.4002

JOB |

Energies

Energy Value Units
SCF Done: -421.439568537 Eh
Zero-point correction 0.133593 Eh
Thermal correction to Energy 0.141998 Eh
Thermal correction to Enthalpy 0.142942 Eh
Thermal correction to Gibbs Free Energy 0.100592 Eh
Sum of electronic and zero-point Energies -421.305975 Eh
Sum of electronic and thermal Energies -421.297570 Eh
Sum of electronic and thermal Enthalpies -421.296626 Eh
Sum of electronic and thermal Free Energies -421.338977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3515 2.0543 -0.0003 2.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5130 -47.4584 -56.9200 -1.1018 0.0241 -0.0215

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