GENERAL INFO

Title: 000069918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49515
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: -693.597456654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7881 2.5689 0.4820 3.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9930 -91.2852 -105.9798 -15.8483 0.5536 -1.0565

JOB |

Energies

Energy Value Units
SCF Done: -693.597450594 Eh
Zero-point correction 0.270561 Eh
Thermal correction to Energy 0.286136 Eh
Thermal correction to Enthalpy 0.287080 Eh
Thermal correction to Gibbs Free Energy 0.224390 Eh
Sum of electronic and zero-point Energies -693.326890 Eh
Sum of electronic and thermal Energies -693.311315 Eh
Sum of electronic and thermal Enthalpies -693.310371 Eh
Sum of electronic and thermal Free Energies -693.373060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7706 2.5917 0.4600 3.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3527 -91.6388 -105.9777 -15.8942 0.6748 -0.9403

Report data Creative Commons License
This HTML file Creative Commons License