GENERAL INFO

Title: 000107070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -579.399547155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3698 1.1284 0.7923 1.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7135 -83.9095 -81.4299 -1.6857 0.5499 2.5217

JOB |

Energies

Energy Value Units
SCF Done: -579.399550209 Eh
Zero-point correction 0.253138 Eh
Thermal correction to Energy 0.266403 Eh
Thermal correction to Enthalpy 0.267347 Eh
Thermal correction to Gibbs Free Energy 0.212740 Eh
Sum of electronic and zero-point Energies -579.146412 Eh
Sum of electronic and thermal Energies -579.133148 Eh
Sum of electronic and thermal Enthalpies -579.132203 Eh
Sum of electronic and thermal Free Energies -579.186810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3697 1.1719 0.7270 1.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0043 -83.7007 -81.6930 -1.7081 0.4246 2.6258

Report data Creative Commons License
This HTML file Creative Commons License