GENERAL INFO

Title: 000068463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43490
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: -535.629355594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2011 1.3881 -0.0003 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6364 -63.5906 -75.1076 -5.3254 0.0005 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -535.629341911 Eh
Zero-point correction 0.151962 Eh
Thermal correction to Energy 0.161417 Eh
Thermal correction to Enthalpy 0.162361 Eh
Thermal correction to Gibbs Free Energy 0.117749 Eh
Sum of electronic and zero-point Energies -535.477380 Eh
Sum of electronic and thermal Energies -535.467925 Eh
Sum of electronic and thermal Enthalpies -535.466981 Eh
Sum of electronic and thermal Free Energies -535.511593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2309 -1.3617 -0.0003 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8358 -63.4488 -75.1071 -5.6229 -0.0003 0.0011

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