GENERAL INFO

Title: 000026295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -652.154291875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2267 -2.1174 -0.1047 3.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6684 -77.8088 -87.8997 3.9588 -0.4446 0.9930

JOB |

Energies

Energy Value Units
SCF Done: -652.154286312 Eh
Zero-point correction 0.212597 Eh
Thermal correction to Energy 0.225755 Eh
Thermal correction to Enthalpy 0.226700 Eh
Thermal correction to Gibbs Free Energy 0.170813 Eh
Sum of electronic and zero-point Energies -651.941690 Eh
Sum of electronic and thermal Energies -651.928531 Eh
Sum of electronic and thermal Enthalpies -651.927587 Eh
Sum of electronic and thermal Free Energies -651.983473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2230 2.1225 -0.0795 3.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8946 -78.2586 -87.8161 3.7371 1.0701 -0.9844

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