GENERAL INFO

Title: 000083235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55544
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: -693.594744032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1222 -2.7041 -0.0075 3.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9367 -103.7034 -96.7093 10.2121 0.0350 0.0246

JOB |

Energies

Energy Value Units
SCF Done: -693.594731968 Eh
Zero-point correction 0.270068 Eh
Thermal correction to Energy 0.284924 Eh
Thermal correction to Enthalpy 0.285868 Eh
Thermal correction to Gibbs Free Energy 0.226495 Eh
Sum of electronic and zero-point Energies -693.324664 Eh
Sum of electronic and thermal Energies -693.309808 Eh
Sum of electronic and thermal Enthalpies -693.308864 Eh
Sum of electronic and thermal Free Energies -693.368237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0843 -2.7334 0.0125 3.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8443 -104.1668 -96.7100 9.6240 -0.0367 0.0800

Report data Creative Commons License
This HTML file Creative Commons License