GENERAL INFO

Title: 000250141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157791
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: -769.902268982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4403 -0.8738 -0.2791 1.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1316 -104.3513 -106.8861 6.7472 0.4714 0.9813

JOB |

Energies

Energy Value Units
SCF Done: -769.902265414 Eh
Zero-point correction 0.299452 Eh
Thermal correction to Energy 0.314092 Eh
Thermal correction to Enthalpy 0.315036 Eh
Thermal correction to Gibbs Free Energy 0.255819 Eh
Sum of electronic and zero-point Energies -769.602813 Eh
Sum of electronic and thermal Energies -769.588174 Eh
Sum of electronic and thermal Enthalpies -769.587230 Eh
Sum of electronic and thermal Free Energies -769.646447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3674 -0.6321 -0.7074 1.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9436 -105.3082 -107.2006 -3.8765 -4.6101 1.2282

Report data Creative Commons License
This HTML file Creative Commons License