GENERAL INFO

Title: 000278401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O2
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: -497.541214588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8777 0.1571 0.2477 2.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2339 -65.8669 -65.3831 1.4991 -0.2763 -0.1455

JOB |

Energies

Energy Value Units
SCF Done: -497.541237932 Eh
Zero-point correction 0.143732 Eh
Thermal correction to Energy 0.153744 Eh
Thermal correction to Enthalpy 0.154688 Eh
Thermal correction to Gibbs Free Energy 0.107203 Eh
Sum of electronic and zero-point Energies -497.397506 Eh
Sum of electronic and thermal Energies -497.387494 Eh
Sum of electronic and thermal Enthalpies -497.386550 Eh
Sum of electronic and thermal Free Energies -497.434035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8832 -0.2337 0.0060 2.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9475 -65.3585 -65.3868 -2.2329 0.0001 0.0173

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