GENERAL INFO

Title: 000093552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -535.627502388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1108 -62.3605 -75.0553 -15.8614 -0.0007 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -535.627503474 Eh
Zero-point correction 0.151636 Eh
Thermal correction to Energy 0.161189 Eh
Thermal correction to Enthalpy 0.162133 Eh
Thermal correction to Gibbs Free Energy 0.117300 Eh
Sum of electronic and zero-point Energies -535.475867 Eh
Sum of electronic and thermal Energies -535.466314 Eh
Sum of electronic and thermal Enthalpies -535.465370 Eh
Sum of electronic and thermal Free Energies -535.510204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1697 -62.3014 -75.0553 15.8747 0.0007 -0.0003

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