GENERAL INFO

Title: 000088621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18
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: -809.942560091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6279 -1.0620 0.0453 1.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2301 -106.8247 -131.0393 1.8402 -0.1634 -0.2868

JOB |

Energies

Energy Value Units
SCF Done: -809.942572268 Eh
Zero-point correction 0.319923 Eh
Thermal correction to Energy 0.336854 Eh
Thermal correction to Enthalpy 0.337798 Eh
Thermal correction to Gibbs Free Energy 0.276333 Eh
Sum of electronic and zero-point Energies -809.622649 Eh
Sum of electronic and thermal Energies -809.605718 Eh
Sum of electronic and thermal Enthalpies -809.604774 Eh
Sum of electronic and thermal Free Energies -809.666240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6548 1.0456 -0.0408 1.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2224 -107.1295 -131.0405 -1.7386 0.1083 -0.2181

Report data Creative Commons License
This HTML file Creative Commons License