GENERAL INFO

Title: 000250820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155516
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: -966.163579283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2394 0.5092 -1.5009 2.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7755 -129.7009 -145.6592 -12.9169 -6.0484 -1.2161

JOB |

Energies

Energy Value Units
SCF Done: -966.163603860 Eh
Zero-point correction 0.439764 Eh
Thermal correction to Energy 0.461217 Eh
Thermal correction to Enthalpy 0.462161 Eh
Thermal correction to Gibbs Free Energy 0.391051 Eh
Sum of electronic and zero-point Energies -965.723840 Eh
Sum of electronic and thermal Energies -965.702387 Eh
Sum of electronic and thermal Enthalpies -965.701443 Eh
Sum of electronic and thermal Free Energies -965.772553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2348 -0.5430 -1.4929 2.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0400 -129.6757 -145.6129 -12.8378 6.2228 0.8634

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