GENERAL INFO

Title: 000051586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 3
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: -770.171514459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1154 -0.2239 2.7342 2.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8970 -93.1784 -110.7999 -1.5733 -4.8409 2.1122

JOB |

Energies

Energy Value Units
SCF Done: -770.171500841 Eh
Zero-point correction 0.307726 Eh
Thermal correction to Energy 0.327151 Eh
Thermal correction to Enthalpy 0.328096 Eh
Thermal correction to Gibbs Free Energy 0.259762 Eh
Sum of electronic and zero-point Energies -769.863775 Eh
Sum of electronic and thermal Energies -769.844349 Eh
Sum of electronic and thermal Enthalpies -769.843405 Eh
Sum of electronic and thermal Free Energies -769.911739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2188 0.2102 2.7290 2.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0710 -93.3211 -110.1327 -1.4246 5.3209 -1.9443

Report data Creative Commons License
This HTML file Creative Commons License