GENERAL INFO

Title: 000146634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -845.048314117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1330 -1.5775 0.4184 2.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0234 -85.4598 -118.5973 11.9430 -0.4458 -0.8797

JOB |

Energies

Energy Value Units
SCF Done: -845.048309696 Eh
Zero-point correction 0.300155 Eh
Thermal correction to Energy 0.318789 Eh
Thermal correction to Enthalpy 0.319733 Eh
Thermal correction to Gibbs Free Energy 0.250761 Eh
Sum of electronic and zero-point Energies -844.748155 Eh
Sum of electronic and thermal Energies -844.729521 Eh
Sum of electronic and thermal Enthalpies -844.728577 Eh
Sum of electronic and thermal Free Energies -844.797549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1417 -1.5688 0.4064 2.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8189 -85.5813 -118.6089 12.1414 -0.4819 -0.7856

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