GENERAL INFO

Title: 000290994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182236
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: -886.265959094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9175 0.9688 1.2242 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1138 -123.8178 -122.3757 5.8125 6.9971 -0.2169

JOB |

Energies

Energy Value Units
SCF Done: -886.265911737 Eh
Zero-point correction 0.343246 Eh
Thermal correction to Energy 0.363371 Eh
Thermal correction to Enthalpy 0.364315 Eh
Thermal correction to Gibbs Free Energy 0.292220 Eh
Sum of electronic and zero-point Energies -885.922666 Eh
Sum of electronic and thermal Energies -885.902541 Eh
Sum of electronic and thermal Enthalpies -885.901596 Eh
Sum of electronic and thermal Free Energies -885.973692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8940 1.0370 -1.1851 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5761 -123.3749 -122.5159 -6.0707 6.6845 -0.0108

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