GENERAL INFO

Title: 000011097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -768.717088127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 2.5643 -0.0461 2.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4680 -98.4336 -102.9761 -0.2548 -12.6946 -0.0986

JOB |

Energies

Energy Value Units
SCF Done: -768.717090628 Eh
Zero-point correction 0.272431 Eh
Thermal correction to Energy 0.289501 Eh
Thermal correction to Enthalpy 0.290446 Eh
Thermal correction to Gibbs Free Energy 0.227332 Eh
Sum of electronic and zero-point Energies -768.444659 Eh
Sum of electronic and thermal Energies -768.427589 Eh
Sum of electronic and thermal Enthalpies -768.426645 Eh
Sum of electronic and thermal Free Energies -768.489759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0055 2.5647 2.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5242 -102.9220 -98.6530 12.6915 -0.0191 0.0102

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