GENERAL INFO

Title: 000026343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17035
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: -884.131863266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2263 0.2248 -0.1143 1.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4020 -130.6377 -126.4293 -10.8104 3.7216 -3.0241

JOB |

Energies

Energy Value Units
SCF Done: -884.131856378 Eh
Zero-point correction 0.315748 Eh
Thermal correction to Energy 0.334400 Eh
Thermal correction to Enthalpy 0.335344 Eh
Thermal correction to Gibbs Free Energy 0.267121 Eh
Sum of electronic and zero-point Energies -883.816109 Eh
Sum of electronic and thermal Energies -883.797456 Eh
Sum of electronic and thermal Enthalpies -883.796512 Eh
Sum of electronic and thermal Free Energies -883.864736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2289 -0.2115 0.1115 1.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3272 -130.4135 -126.4094 11.2450 -3.8099 -3.0832

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