GENERAL INFO

Title: 000227637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O2
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: -731.887305275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1046 -5.4848 0.0319 5.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0602 -113.7277 -104.1280 -1.6123 0.1025 0.0510

JOB |

Energies

Energy Value Units
SCF Done: -731.887365360 Eh
Zero-point correction 0.289920 Eh
Thermal correction to Energy 0.306604 Eh
Thermal correction to Enthalpy 0.307548 Eh
Thermal correction to Gibbs Free Energy 0.246969 Eh
Sum of electronic and zero-point Energies -731.597446 Eh
Sum of electronic and thermal Energies -731.580762 Eh
Sum of electronic and thermal Enthalpies -731.579817 Eh
Sum of electronic and thermal Free Energies -731.640397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5961 -5.2705 0.0010 5.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6946 -113.8573 -104.1285 0.7177 0.0016 0.0056

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