GENERAL INFO

Title: 000263260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167798
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: -805.844129390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5481 2.5844 0.4919 2.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5750 -96.1965 -108.3821 -7.7858 -3.3266 1.6208

JOB |

Energies

Energy Value Units
SCF Done: -805.844103433 Eh
Zero-point correction 0.274312 Eh
Thermal correction to Energy 0.290889 Eh
Thermal correction to Enthalpy 0.291833 Eh
Thermal correction to Gibbs Free Energy 0.228969 Eh
Sum of electronic and zero-point Energies -805.569791 Eh
Sum of electronic and thermal Energies -805.553214 Eh
Sum of electronic and thermal Enthalpies -805.552270 Eh
Sum of electronic and thermal Free Energies -805.615134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3925 -2.6297 0.3904 2.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6088 -96.7346 -108.8611 -7.5434 1.4385 -0.1597

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