GENERAL INFO

Title: 000241060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148179
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: -966.190198065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 -0.0253 1.3895 1.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6592 -116.8273 -144.2170 0.6553 -0.0157 0.5333

JOB |

Energies

Energy Value Units
SCF Done: -966.190095994 Eh
Zero-point correction 0.433016 Eh
Thermal correction to Energy 0.457627 Eh
Thermal correction to Enthalpy 0.458572 Eh
Thermal correction to Gibbs Free Energy 0.378269 Eh
Sum of electronic and zero-point Energies -965.757080 Eh
Sum of electronic and thermal Energies -965.732469 Eh
Sum of electronic and thermal Enthalpies -965.731524 Eh
Sum of electronic and thermal Free Energies -965.811827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0026 1.3905 1.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6538 -116.8255 -144.3184 -0.7227 -0.0018 0.0119

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