GENERAL INFO

Title: 000151868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -958.993359344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7827 4.1341 -0.4560 5.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4369 -124.8341 -136.7001 -6.8504 0.5872 0.5190

JOB |

Energies

Energy Value Units
SCF Done: -958.993335213 Eh
Zero-point correction 0.303386 Eh
Thermal correction to Energy 0.322546 Eh
Thermal correction to Enthalpy 0.323490 Eh
Thermal correction to Gibbs Free Energy 0.252274 Eh
Sum of electronic and zero-point Energies -958.689949 Eh
Sum of electronic and thermal Energies -958.670790 Eh
Sum of electronic and thermal Enthalpies -958.669845 Eh
Sum of electronic and thermal Free Energies -958.741061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8506 4.1069 -0.2197 5.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6515 -124.9147 -136.5851 -7.0336 0.0424 1.1314

Report data Creative Commons License
This HTML file Creative Commons License