GENERAL INFO

Title: 000263053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O
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: -656.732822638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6412 -1.2991 0.0224 2.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8361 -89.2047 -101.1794 -1.5383 0.5496 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -656.732829316 Eh
Zero-point correction 0.288108 Eh
Thermal correction to Energy 0.303400 Eh
Thermal correction to Enthalpy 0.304344 Eh
Thermal correction to Gibbs Free Energy 0.244458 Eh
Sum of electronic and zero-point Energies -656.444721 Eh
Sum of electronic and thermal Energies -656.429429 Eh
Sum of electronic and thermal Enthalpies -656.428485 Eh
Sum of electronic and thermal Free Energies -656.488371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6419 1.2985 0.0014 2.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7551 -89.1805 -101.1948 -1.1798 -0.0214 0.0051

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