GENERAL INFO

Title: 000075635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48941
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: -845.020134695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 0.8856 0.0148 0.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2094 -109.4760 -113.7215 -0.0197 -8.1993 0.0167

JOB |

Energies

Energy Value Units
SCF Done: -845.020135706 Eh
Zero-point correction 0.298921 Eh
Thermal correction to Energy 0.317912 Eh
Thermal correction to Enthalpy 0.318856 Eh
Thermal correction to Gibbs Free Energy 0.247620 Eh
Sum of electronic and zero-point Energies -844.721215 Eh
Sum of electronic and thermal Energies -844.702223 Eh
Sum of electronic and thermal Enthalpies -844.701279 Eh
Sum of electronic and thermal Free Energies -844.772516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 0.8858 -0.0147 0.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8452 -109.7812 -113.0846 0.0344 -10.0145 -0.0190

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