GENERAL INFO

Title: 000250549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O3
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: -921.148394368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3254 0.7491 1.4011 3.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1163 -113.2009 -114.4861 5.3558 5.9629 -2.1381

JOB |

Energies

Energy Value Units
SCF Done: -921.148356601 Eh
Zero-point correction 0.311347 Eh
Thermal correction to Energy 0.329857 Eh
Thermal correction to Enthalpy 0.330801 Eh
Thermal correction to Gibbs Free Energy 0.261734 Eh
Sum of electronic and zero-point Energies -920.837009 Eh
Sum of electronic and thermal Energies -920.818500 Eh
Sum of electronic and thermal Enthalpies -920.817556 Eh
Sum of electronic and thermal Free Energies -920.886622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1084 1.4584 1.3354 3.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1751 -116.1723 -114.2385 8.3508 5.0432 -3.1710

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