GENERAL INFO

Title: 000250130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O3
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: -805.843220528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9661 1.4059 0.2081 2.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9766 -104.8454 -100.3110 -7.3673 7.7532 -9.0663

JOB |

Energies

Energy Value Units
SCF Done: -805.843197410 Eh
Zero-point correction 0.273224 Eh
Thermal correction to Energy 0.290275 Eh
Thermal correction to Enthalpy 0.291219 Eh
Thermal correction to Gibbs Free Energy 0.225283 Eh
Sum of electronic and zero-point Energies -805.569973 Eh
Sum of electronic and thermal Energies -805.552922 Eh
Sum of electronic and thermal Enthalpies -805.551978 Eh
Sum of electronic and thermal Free Energies -805.617914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9927 -1.0230 0.9320 2.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6029 -94.9583 -109.9343 -10.4172 -2.5985 6.3366

Report data Creative Commons License
This HTML file Creative Commons License