GENERAL INFO

Title: 000224987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O3
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: -845.079945520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1308 2.1120 0.0052 3.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2227 -123.4506 -113.5524 6.3070 -10.1787 -3.2636

JOB |

Energies

Energy Value Units
SCF Done: -845.079967207 Eh
Zero-point correction 0.299348 Eh
Thermal correction to Energy 0.318296 Eh
Thermal correction to Enthalpy 0.319240 Eh
Thermal correction to Gibbs Free Energy 0.249277 Eh
Sum of electronic and zero-point Energies -844.780619 Eh
Sum of electronic and thermal Energies -844.761671 Eh
Sum of electronic and thermal Enthalpies -844.760727 Eh
Sum of electronic and thermal Free Energies -844.830690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0896 -2.1089 0.4318 3.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4088 -121.1232 -115.2684 9.7543 8.7194 5.3449

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