GENERAL INFO

Title: 000069079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 1
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: -885.060772852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1647 1.9193 -2.1648 3.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2693 -121.8223 -126.2723 -2.4227 5.9352 1.2375

JOB |

Energies

Energy Value Units
SCF Done: -885.060714249 Eh
Zero-point correction 0.322812 Eh
Thermal correction to Energy 0.341337 Eh
Thermal correction to Enthalpy 0.342281 Eh
Thermal correction to Gibbs Free Energy 0.270107 Eh
Sum of electronic and zero-point Energies -884.737902 Eh
Sum of electronic and thermal Energies -884.719377 Eh
Sum of electronic and thermal Enthalpies -884.718433 Eh
Sum of electronic and thermal Free Energies -884.790608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3028 -1.6944 2.2716 3.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1109 -122.0248 -126.2842 1.2205 -6.0558 1.5645

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