GENERAL INFO

Title: 000288917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O
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: -886.225885310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0681 3.0410 0.4350 3.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0761 -127.8209 -126.9913 -0.3012 0.4319 6.5664

JOB |

Energies

Energy Value Units
SCF Done: -886.225853270 Eh
Zero-point correction 0.344345 Eh
Thermal correction to Energy 0.363729 Eh
Thermal correction to Enthalpy 0.364673 Eh
Thermal correction to Gibbs Free Energy 0.291208 Eh
Sum of electronic and zero-point Energies -885.881508 Eh
Sum of electronic and thermal Energies -885.862124 Eh
Sum of electronic and thermal Enthalpies -885.861180 Eh
Sum of electronic and thermal Free Energies -885.934646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0527 3.0736 0.2431 3.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2125 -125.0996 -129.9027 0.1121 0.3122 -6.3063

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