GENERAL INFO

Title: 000285901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178942
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: -845.085322519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6106 6.0712 -2.7648 6.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3873 -125.9559 -107.9576 -0.2400 1.1378 7.1091

JOB |

Energies

Energy Value Units
SCF Done: -845.085321269 Eh
Zero-point correction 0.303434 Eh
Thermal correction to Energy 0.320105 Eh
Thermal correction to Enthalpy 0.321049 Eh
Thermal correction to Gibbs Free Energy 0.260319 Eh
Sum of electronic and zero-point Energies -844.781887 Eh
Sum of electronic and thermal Energies -844.765217 Eh
Sum of electronic and thermal Enthalpies -844.764273 Eh
Sum of electronic and thermal Free Energies -844.825002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8487 -6.0683 2.7076 6.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4392 -125.8528 -107.9705 -0.9220 -0.6230 7.0267

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