GENERAL INFO

Title: 000149757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -960.221121968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8351 -3.6742 0.3062 5.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0191 -127.2292 -139.2051 -11.2632 1.1560 -1.6356

JOB |

Energies

Energy Value Units
SCF Done: -960.221098509 Eh
Zero-point correction 0.327305 Eh
Thermal correction to Energy 0.345728 Eh
Thermal correction to Enthalpy 0.346673 Eh
Thermal correction to Gibbs Free Energy 0.281524 Eh
Sum of electronic and zero-point Energies -959.893794 Eh
Sum of electronic and thermal Energies -959.875370 Eh
Sum of electronic and thermal Enthalpies -959.874426 Eh
Sum of electronic and thermal Free Energies -959.939575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9545 3.5480 0.2765 5.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3474 -126.1710 -139.2072 -10.9811 -1.1087 1.6872

Report data Creative Commons License
This HTML file Creative Commons License