GENERAL INFO

Title: 000160767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -728.287662935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6302 1.9912 -0.4508 2.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4680 -105.4142 -94.4477 -3.5655 2.2145 0.9660

JOB |

Energies

Energy Value Units
SCF Done: -728.287632177 Eh
Zero-point correction 0.226679 Eh
Thermal correction to Energy 0.239915 Eh
Thermal correction to Enthalpy 0.240859 Eh
Thermal correction to Gibbs Free Energy 0.185667 Eh
Sum of electronic and zero-point Energies -728.060954 Eh
Sum of electronic and thermal Energies -728.047717 Eh
Sum of electronic and thermal Enthalpies -728.046773 Eh
Sum of electronic and thermal Free Energies -728.101965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6204 -1.9242 0.6905 2.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4149 -103.0982 -96.8170 -4.0520 0.1420 4.6262

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