GENERAL INFO

Title: 000140440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 1
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: -693.597090310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6226 -2.8453 -2.0195 3.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1586 -102.3887 -102.2201 3.8200 8.0445 -0.5803

JOB |

Energies

Energy Value Units
SCF Done: -693.597104779 Eh
Zero-point correction 0.270617 Eh
Thermal correction to Energy 0.286084 Eh
Thermal correction to Enthalpy 0.287028 Eh
Thermal correction to Gibbs Free Energy 0.226290 Eh
Sum of electronic and zero-point Energies -693.326488 Eh
Sum of electronic and thermal Energies -693.311021 Eh
Sum of electronic and thermal Enthalpies -693.310077 Eh
Sum of electronic and thermal Free Energies -693.370815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5879 -3.5041 0.0921 3.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2770 -102.9850 -101.9183 -8.0150 3.7619 -0.1205

Report data Creative Commons License
This HTML file Creative Commons License