GENERAL INFO

Title: 000279977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3
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: -843.871142197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4652 1.5532 -0.3790 2.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8187 -109.8154 -107.2813 1.6316 -1.7719 -7.7631

JOB |

Energies

Energy Value Units
SCF Done: -843.871128557 Eh
Zero-point correction 0.275866 Eh
Thermal correction to Energy 0.293754 Eh
Thermal correction to Enthalpy 0.294698 Eh
Thermal correction to Gibbs Free Energy 0.227826 Eh
Sum of electronic and zero-point Energies -843.595262 Eh
Sum of electronic and thermal Energies -843.577375 Eh
Sum of electronic and thermal Enthalpies -843.576431 Eh
Sum of electronic and thermal Free Energies -843.643303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3272 -1.5643 0.7027 2.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7909 -101.2390 -115.8073 1.1034 1.3208 3.0094

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