GENERAL INFO

Title: 000137679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -573.650620752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0070 2.8175 -1.1319 3.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9280 -73.2444 -79.3156 2.8301 1.6104 -1.0382

JOB |

Energies

Energy Value Units
SCF Done: -573.650643005 Eh
Zero-point correction 0.157355 Eh
Thermal correction to Energy 0.167601 Eh
Thermal correction to Enthalpy 0.168546 Eh
Thermal correction to Gibbs Free Energy 0.119322 Eh
Sum of electronic and zero-point Energies -573.493288 Eh
Sum of electronic and thermal Energies -573.483042 Eh
Sum of electronic and thermal Enthalpies -573.482097 Eh
Sum of electronic and thermal Free Energies -573.531321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9314 -3.0598 0.0565 3.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7917 -73.5718 -79.3893 -2.5884 -0.4578 0.7276

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