GENERAL INFO

Title: 000097619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -651.022843163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7631 1.9736 0.0770 3.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0437 -80.7035 -89.4428 3.1749 -0.1263 0.0564

JOB |

Energies

Energy Value Units
SCF Done: -651.022845111 Eh
Zero-point correction 0.193137 Eh
Thermal correction to Energy 0.204572 Eh
Thermal correction to Enthalpy 0.205516 Eh
Thermal correction to Gibbs Free Energy 0.155370 Eh
Sum of electronic and zero-point Energies -650.829708 Eh
Sum of electronic and thermal Energies -650.818273 Eh
Sum of electronic and thermal Enthalpies -650.817329 Eh
Sum of electronic and thermal Free Energies -650.867475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7735 -1.9604 -0.0032 3.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8140 -80.7240 -89.4439 3.1578 0.0125 -0.0017

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