GENERAL INFO

Title: 000006749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3392
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: -535.627351176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8899 -1.2800 -0.0080 3.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9109 -60.3044 -75.0936 -1.7748 -0.1226 -0.2736

JOB |

Energies

Energy Value Units
SCF Done: -535.627348088 Eh
Zero-point correction 0.151659 Eh
Thermal correction to Energy 0.161303 Eh
Thermal correction to Enthalpy 0.162247 Eh
Thermal correction to Gibbs Free Energy 0.117090 Eh
Sum of electronic and zero-point Energies -535.475689 Eh
Sum of electronic and thermal Energies -535.466045 Eh
Sum of electronic and thermal Enthalpies -535.465101 Eh
Sum of electronic and thermal Free Energies -535.510258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7570 1.5460 -0.0047 3.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3040 -59.9895 -75.1000 1.8265 0.0221 -0.0219

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