GENERAL INFO

Title: 000095323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -655.537145113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6389 0.0826 -0.3576 1.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5365 -88.4683 -93.2997 8.5701 -1.6575 -1.3567

JOB |

Energies

Energy Value Units
SCF Done: -655.537137294 Eh
Zero-point correction 0.264170 Eh
Thermal correction to Energy 0.279283 Eh
Thermal correction to Enthalpy 0.280227 Eh
Thermal correction to Gibbs Free Energy 0.220066 Eh
Sum of electronic and zero-point Energies -655.272967 Eh
Sum of electronic and thermal Energies -655.257855 Eh
Sum of electronic and thermal Enthalpies -655.256911 Eh
Sum of electronic and thermal Free Energies -655.317072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6415 0.2219 -0.2763 1.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8833 -91.5202 -92.0444 6.6535 4.7713 1.8321

Report data Creative Commons License
This HTML file Creative Commons License