GENERAL INFO

Title: 000288786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O2
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: -884.091143144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6850 1.7140 1.1223 2.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7941 -126.0728 -122.6448 -10.0592 -3.6437 -4.0224

JOB |

Energies

Energy Value Units
SCF Done: -884.091020515 Eh
Zero-point correction 0.315023 Eh
Thermal correction to Energy 0.333079 Eh
Thermal correction to Enthalpy 0.334023 Eh
Thermal correction to Gibbs Free Energy 0.269185 Eh
Sum of electronic and zero-point Energies -883.775998 Eh
Sum of electronic and thermal Energies -883.757942 Eh
Sum of electronic and thermal Enthalpies -883.756998 Eh
Sum of electronic and thermal Free Energies -883.821835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6059 -2.0180 0.6215 2.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8654 -128.4404 -121.0138 -9.4037 1.5885 2.6854

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