GENERAL INFO

Title: 000159241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96576
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: -843.868576660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4525 -3.4304 -0.6271 4.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0356 -110.7153 -110.6644 1.0050 2.8132 1.3922

JOB |

Energies

Energy Value Units
SCF Done: -843.868562181 Eh
Zero-point correction 0.280429 Eh
Thermal correction to Energy 0.297315 Eh
Thermal correction to Enthalpy 0.298259 Eh
Thermal correction to Gibbs Free Energy 0.236799 Eh
Sum of electronic and zero-point Energies -843.588133 Eh
Sum of electronic and thermal Energies -843.571247 Eh
Sum of electronic and thermal Enthalpies -843.570303 Eh
Sum of electronic and thermal Free Energies -843.631764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4637 3.4315 0.5741 4.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5443 -110.2569 -110.6559 -0.5129 -2.6423 1.5425

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