GENERAL INFO

Title: 000279271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175513
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: -730.681551306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2497 2.1130 0.5650 2.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9784 -99.2476 -107.8354 -3.5156 3.1204 2.1274

JOB |

Energies

Energy Value Units
SCF Done: -730.681519029 Eh
Zero-point correction 0.270365 Eh
Thermal correction to Energy 0.284349 Eh
Thermal correction to Enthalpy 0.285293 Eh
Thermal correction to Gibbs Free Energy 0.228833 Eh
Sum of electronic and zero-point Energies -730.411154 Eh
Sum of electronic and thermal Energies -730.397170 Eh
Sum of electronic and thermal Enthalpies -730.396226 Eh
Sum of electronic and thermal Free Energies -730.452686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0324 -0.8471 2.0321 2.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2666 -107.0630 -101.8898 -0.4455 -0.6060 -3.4755

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