GENERAL INFO

Title: 000223813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O2
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: -535.580740369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8037 0.0000 -0.0004 0.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6456 -83.4691 -69.5938 -0.0001 0.0006 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -535.580740369 Eh
Zero-point correction 0.150628 Eh
Thermal correction to Energy 0.160416 Eh
Thermal correction to Enthalpy 0.161360 Eh
Thermal correction to Gibbs Free Energy 0.115015 Eh
Sum of electronic and zero-point Energies -535.430113 Eh
Sum of electronic and thermal Energies -535.420325 Eh
Sum of electronic and thermal Enthalpies -535.419381 Eh
Sum of electronic and thermal Free Energies -535.465726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8037 0.0000 0.0004 0.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7006 -83.4690 -69.5938 0.0000 0.0009 -0.0031

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