GENERAL INFO

Title: 000296787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O2
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: -767.496141891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1286 -3.8786 -2.1871 4.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8988 -114.2559 -97.9777 -3.0990 -5.2653 -1.6535

JOB |

Energies

Energy Value Units
SCF Done: -767.496108257 Eh
Zero-point correction 0.251109 Eh
Thermal correction to Energy 0.267216 Eh
Thermal correction to Enthalpy 0.268160 Eh
Thermal correction to Gibbs Free Energy 0.202168 Eh
Sum of electronic and zero-point Energies -767.245000 Eh
Sum of electronic and thermal Energies -767.228892 Eh
Sum of electronic and thermal Enthalpies -767.227948 Eh
Sum of electronic and thermal Free Energies -767.293940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 3.8685 -2.2086 4.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3416 -103.8600 -109.2236 5.3954 -0.6747 8.2872

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