GENERAL INFO

Title: 000226150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O2
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: -731.879230023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0450 -1.8346 0.3942 2.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3263 -99.7662 -99.5111 -6.3152 0.4137 0.1826

JOB |

Energies

Energy Value Units
SCF Done: -731.879287896 Eh
Zero-point correction 0.292098 Eh
Thermal correction to Energy 0.308083 Eh
Thermal correction to Enthalpy 0.309027 Eh
Thermal correction to Gibbs Free Energy 0.247575 Eh
Sum of electronic and zero-point Energies -731.587190 Eh
Sum of electronic and thermal Energies -731.571205 Eh
Sum of electronic and thermal Enthalpies -731.570261 Eh
Sum of electronic and thermal Free Energies -731.631713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1390 -1.7628 0.1413 2.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4372 -99.1576 -99.4854 -6.7140 -0.1296 -0.0460

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