GENERAL INFO

Title: 000240467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2
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: -730.672507993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7259 -0.4253 -0.1897 2.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2318 -94.0529 -104.2366 8.3358 1.3020 -0.3204

JOB |

Energies

Energy Value Units
SCF Done: -730.672489570 Eh
Zero-point correction 0.269277 Eh
Thermal correction to Energy 0.285216 Eh
Thermal correction to Enthalpy 0.286160 Eh
Thermal correction to Gibbs Free Energy 0.224317 Eh
Sum of electronic and zero-point Energies -730.403213 Eh
Sum of electronic and thermal Energies -730.387274 Eh
Sum of electronic and thermal Enthalpies -730.386329 Eh
Sum of electronic and thermal Free Energies -730.448173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7098 -0.5190 -0.1855 2.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7628 -94.5743 -104.2306 7.9008 1.1739 -0.4752

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