GENERAL INFO

Title: 000258461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2
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: -768.688252693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4487 0.2415 0.0594 0.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1362 -93.4176 -101.2618 9.8150 -4.1982 -4.7535

JOB |

Energies

Energy Value Units
SCF Done: -768.688241345 Eh
Zero-point correction 0.273054 Eh
Thermal correction to Energy 0.289917 Eh
Thermal correction to Enthalpy 0.290861 Eh
Thermal correction to Gibbs Free Energy 0.227518 Eh
Sum of electronic and zero-point Energies -768.415187 Eh
Sum of electronic and thermal Energies -768.398324 Eh
Sum of electronic and thermal Enthalpies -768.397380 Eh
Sum of electronic and thermal Free Energies -768.460724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4423 -0.2572 0.0397 0.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4283 -96.0294 -100.3897 -9.4709 6.7711 -4.8228

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