GENERAL INFO

Title: 000236665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O2
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: -968.566537883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0580 -3.6032 -1.3117 4.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3546 -142.9520 -138.0988 -7.7965 5.0610 -1.8632

JOB |

Energies

Energy Value Units
SCF Done: -968.566547282 Eh
Zero-point correction 0.484347 Eh
Thermal correction to Energy 0.506991 Eh
Thermal correction to Enthalpy 0.507935 Eh
Thermal correction to Gibbs Free Energy 0.434573 Eh
Sum of electronic and zero-point Energies -968.082200 Eh
Sum of electronic and thermal Energies -968.059556 Eh
Sum of electronic and thermal Enthalpies -968.058612 Eh
Sum of electronic and thermal Free Energies -968.131974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0273 3.5970 1.3749 4.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7732 -142.9145 -138.1431 8.0831 -4.0292 -2.2763

Report data Creative Commons License
This HTML file Creative Commons License