GENERAL INFO

Title: 000054479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -881.731834638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2635 0.6520 -0.0025 0.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8051 -105.9452 -129.8471 -23.3479 -0.0218 0.0148

JOB |

Energies

Energy Value Units
SCF Done: -881.731833936 Eh
Zero-point correction 0.272145 Eh
Thermal correction to Energy 0.287697 Eh
Thermal correction to Enthalpy 0.288642 Eh
Thermal correction to Gibbs Free Energy 0.230291 Eh
Sum of electronic and zero-point Energies -881.459689 Eh
Sum of electronic and thermal Energies -881.444137 Eh
Sum of electronic and thermal Enthalpies -881.443192 Eh
Sum of electronic and thermal Free Energies -881.501543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2618 -0.6527 0.0025 0.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9276 -105.8877 -129.8471 23.3436 0.0217 0.0148

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