GENERAL INFO

Title: 000252376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O2
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: -966.150060169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4983 -0.2892 -1.1318 1.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8135 -132.5327 -141.6227 -13.0316 5.8076 1.1563

JOB |

Energies

Energy Value Units
SCF Done: -966.150072224 Eh
Zero-point correction 0.439697 Eh
Thermal correction to Energy 0.461274 Eh
Thermal correction to Enthalpy 0.462219 Eh
Thermal correction to Gibbs Free Energy 0.390886 Eh
Sum of electronic and zero-point Energies -965.710375 Eh
Sum of electronic and thermal Energies -965.688798 Eh
Sum of electronic and thermal Enthalpies -965.687854 Eh
Sum of electronic and thermal Free Energies -965.759186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4943 -0.2724 -1.1377 1.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7355 -132.7412 -141.5064 -13.1161 5.5492 1.3087

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