GENERAL INFO

Title: 000294569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O
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: -655.519454212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1377 0.9944 -1.0606 1.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7501 -88.2318 -90.9639 4.6281 -2.1524 -3.0159

JOB |

Energies

Energy Value Units
SCF Done: -655.519406899 Eh
Zero-point correction 0.265111 Eh
Thermal correction to Energy 0.279764 Eh
Thermal correction to Enthalpy 0.280709 Eh
Thermal correction to Gibbs Free Energy 0.220797 Eh
Sum of electronic and zero-point Energies -655.254296 Eh
Sum of electronic and thermal Energies -655.239642 Eh
Sum of electronic and thermal Enthalpies -655.238698 Eh
Sum of electronic and thermal Free Energies -655.298610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1262 -0.9319 -1.1172 1.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7136 -88.7361 -90.6261 4.4104 2.3457 3.1823

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