GENERAL INFO

Title: 000235461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3
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: -843.853322923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2007 4.6380 -0.4442 4.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1129 -114.2073 -109.1050 -0.3550 -5.2083 -2.4196

JOB |

Energies

Energy Value Units
SCF Done: -843.853330717 Eh
Zero-point correction 0.278176 Eh
Thermal correction to Energy 0.295939 Eh
Thermal correction to Enthalpy 0.296883 Eh
Thermal correction to Gibbs Free Energy 0.230039 Eh
Sum of electronic and zero-point Energies -843.575155 Eh
Sum of electronic and thermal Energies -843.557392 Eh
Sum of electronic and thermal Enthalpies -843.556448 Eh
Sum of electronic and thermal Free Energies -843.623291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3613 4.5340 1.5703 4.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3598 -111.6227 -108.7139 5.6597 -2.1419 2.0591

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