GENERAL INFO

Title: 000299021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O3
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: -1036.57192740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3254 -2.8286 0.8686 2.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2035 -126.6904 -135.0880 -0.7624 3.1190 -0.4707

JOB |

Energies

Energy Value Units
SCF Done: -1036.57190014 Eh
Zero-point correction 0.353175 Eh
Thermal correction to Energy 0.374753 Eh
Thermal correction to Enthalpy 0.375698 Eh
Thermal correction to Gibbs Free Energy 0.301395 Eh
Sum of electronic and zero-point Energies -1036.218725 Eh
Sum of electronic and thermal Energies -1036.197147 Eh
Sum of electronic and thermal Enthalpies -1036.196203 Eh
Sum of electronic and thermal Free Energies -1036.270505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6370 -2.8979 -0.2396 2.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6983 -127.2582 -134.0825 -1.6849 3.1875 1.9945

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