GENERAL INFO

Title: 000009007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8364
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: -421.435309816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1954 0.0536 -0.0003 2.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0501 -44.8338 -56.8627 5.1216 0.0012 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -421.435306854 Eh
Zero-point correction 0.133625 Eh
Thermal correction to Energy 0.141913 Eh
Thermal correction to Enthalpy 0.142857 Eh
Thermal correction to Gibbs Free Energy 0.100890 Eh
Sum of electronic and zero-point Energies -421.301681 Eh
Sum of electronic and thermal Energies -421.293394 Eh
Sum of electronic and thermal Enthalpies -421.292450 Eh
Sum of electronic and thermal Free Energies -421.334417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1960 0.0114 -0.0003 2.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1525 -45.0315 -56.8628 5.2228 0.0010 0.0008

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