GENERAL INFO

Title: 000193554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 3
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: -843.876929847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0151 -1.0888 1.9284 2.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2743 -116.9007 -98.0879 -9.4352 3.3617 0.9442

JOB |

Energies

Energy Value Units
SCF Done: -843.876862280 Eh
Zero-point correction 0.278495 Eh
Thermal correction to Energy 0.296078 Eh
Thermal correction to Enthalpy 0.297022 Eh
Thermal correction to Gibbs Free Energy 0.230107 Eh
Sum of electronic and zero-point Energies -843.598368 Eh
Sum of electronic and thermal Energies -843.580785 Eh
Sum of electronic and thermal Enthalpies -843.579840 Eh
Sum of electronic and thermal Free Energies -843.646755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0171 2.4198 1.7628 2.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7228 -113.6332 -100.6211 8.1555 6.2481 -5.2543

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