GENERAL INFO

Title: 000152176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -882.917348865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2292 2.2605 0.0291 3.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5618 -109.2924 -129.0956 -10.8428 -0.0365 1.9686

JOB |

Energies

Energy Value Units
SCF Done: -882.917354319 Eh
Zero-point correction 0.294110 Eh
Thermal correction to Energy 0.311369 Eh
Thermal correction to Enthalpy 0.312313 Eh
Thermal correction to Gibbs Free Energy 0.249868 Eh
Sum of electronic and zero-point Energies -882.623245 Eh
Sum of electronic and thermal Energies -882.605985 Eh
Sum of electronic and thermal Enthalpies -882.605041 Eh
Sum of electronic and thermal Free Energies -882.667486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3088 2.1412 -0.0696 3.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7011 -108.5433 -129.0159 9.9717 -0.1636 -2.3360

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