GENERAL INFO

Title: 000144529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -848.209541771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3738 -3.5976 -1.7482 5.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9921 -134.4308 -118.4947 -18.6386 -9.5216 1.9251

JOB |

Energies

Energy Value Units
SCF Done: -848.209568218 Eh
Zero-point correction 0.338392 Eh
Thermal correction to Energy 0.356951 Eh
Thermal correction to Enthalpy 0.357895 Eh
Thermal correction to Gibbs Free Energy 0.291258 Eh
Sum of electronic and zero-point Energies -847.871176 Eh
Sum of electronic and thermal Energies -847.852617 Eh
Sum of electronic and thermal Enthalpies -847.851673 Eh
Sum of electronic and thermal Free Energies -847.918310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3422 -3.9681 0.6828 5.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5480 -127.6372 -125.7058 -19.8714 2.9220 8.9536

Report data Creative Commons License
This HTML file Creative Commons License