GENERAL INFO

Title: 000160236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 1
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: -729.293644199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1588 0.6603 -0.1539 2.2628

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7933 -92.8083 -110.9790 -1.3515 2.3751 -0.6645

JOB |

Energies

Energy Value Units
SCF Done: -729.293625710 Eh
Zero-point correction 0.235685 Eh
Thermal correction to Energy 0.248629 Eh
Thermal correction to Enthalpy 0.249573 Eh
Thermal correction to Gibbs Free Energy 0.196886 Eh
Sum of electronic and zero-point Energies -729.057941 Eh
Sum of electronic and thermal Energies -729.044997 Eh
Sum of electronic and thermal Enthalpies -729.044053 Eh
Sum of electronic and thermal Free Energies -729.096740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1371 0.7426 0.0068 2.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9561 -92.5267 -111.1612 2.1655 0.0329 0.0327

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