GENERAL INFO

Title: 000201681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 2
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: -884.114723344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8867 0.1057 0.0004 2.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0658 -115.4316 -137.2412 1.5898 -0.0004 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -884.114706966 Eh
Zero-point correction 0.312730 Eh
Thermal correction to Energy 0.332224 Eh
Thermal correction to Enthalpy 0.333168 Eh
Thermal correction to Gibbs Free Energy 0.264599 Eh
Sum of electronic and zero-point Energies -883.801977 Eh
Sum of electronic and thermal Energies -883.782483 Eh
Sum of electronic and thermal Enthalpies -883.781539 Eh
Sum of electronic and thermal Free Energies -883.850108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8719 0.3080 0.0003 2.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0030 -115.1418 -137.2413 2.9631 -0.0002 -0.0378

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