GENERAL INFO

Title: 000008663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 1
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: -460.484208151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5177 1.7107 -0.0001 1.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4664 -57.0285 -69.7667 -6.9530 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -460.484210026 Eh
Zero-point correction 0.148423 Eh
Thermal correction to Energy 0.156632 Eh
Thermal correction to Enthalpy 0.157576 Eh
Thermal correction to Gibbs Free Energy 0.115617 Eh
Sum of electronic and zero-point Energies -460.335787 Eh
Sum of electronic and thermal Energies -460.327578 Eh
Sum of electronic and thermal Enthalpies -460.326634 Eh
Sum of electronic and thermal Free Energies -460.368593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5062 1.7142 0.0001 1.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6246 -56.9278 -69.7668 6.8809 0.0001 -0.0003

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