GENERAL INFO

Title: 000257910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161430
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: -767.503831482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3823 2.0144 1.1922 3.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0145 -106.5766 -106.3422 5.3851 13.1782 -2.0451

JOB |

Energies

Energy Value Units
SCF Done: -767.503823159 Eh
Zero-point correction 0.251547 Eh
Thermal correction to Energy 0.267480 Eh
Thermal correction to Enthalpy 0.268424 Eh
Thermal correction to Gibbs Free Energy 0.206442 Eh
Sum of electronic and zero-point Energies -767.252276 Eh
Sum of electronic and thermal Energies -767.236343 Eh
Sum of electronic and thermal Enthalpies -767.235399 Eh
Sum of electronic and thermal Free Energies -767.297381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4085 -2.2890 0.3397 3.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1840 -108.6937 -104.9220 -13.2334 -5.1495 -0.0817

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