GENERAL INFO

Title: 000243050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O2
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: -1006.63170472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4275 -0.2305 1.3407 1.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8292 -143.7773 -149.6452 11.4633 7.0410 -2.8308

JOB |

Energies

Energy Value Units
SCF Done: -1006.63167671 Eh
Zero-point correction 0.490564 Eh
Thermal correction to Energy 0.514198 Eh
Thermal correction to Enthalpy 0.515143 Eh
Thermal correction to Gibbs Free Energy 0.438569 Eh
Sum of electronic and zero-point Energies -1006.141113 Eh
Sum of electronic and thermal Energies -1006.117478 Eh
Sum of electronic and thermal Enthalpies -1006.116534 Eh
Sum of electronic and thermal Free Energies -1006.193108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4022 -0.1534 -1.3599 1.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0292 -144.1964 -149.2708 -11.8549 6.7473 2.9377

Report data Creative Commons License
This HTML file Creative Commons License