GENERAL INFO

Title: 000297643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2
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: -769.926329053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1777 0.7150 0.0002 2.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9007 -96.3966 -115.0580 1.2284 0.0003 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -769.926338219 Eh
Zero-point correction 0.298271 Eh
Thermal correction to Energy 0.313212 Eh
Thermal correction to Enthalpy 0.314156 Eh
Thermal correction to Gibbs Free Energy 0.256851 Eh
Sum of electronic and zero-point Energies -769.628067 Eh
Sum of electronic and thermal Energies -769.613126 Eh
Sum of electronic and thermal Enthalpies -769.612182 Eh
Sum of electronic and thermal Free Energies -769.669487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1689 -0.7409 -0.0002 2.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9237 -96.3257 -115.0580 -1.2778 -0.0004 -0.0014

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